Search results for: physical chemistry
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Radiative lifetime of a BODIPY dye as calculated by TDDFT and EOM-CCSD methods: solvent and vibronic effects
PublicationThe radiative emission lifetime and associated S1 excited state properties of a BODIPY dye are investigated with TDDFT and EOM-CCSD calculations. The effects of a solvent are described with the polarizable continuum model using the linear response (LR) approach as well as state-specific methods. The Franck–Condon (FC), Herzberg–Teller (HT) and Duschinsky vibronic effects are evaluated for the absorption and emission spectra, and...
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Synchrotron radiation photoemission spectroscopy of the oxygen modified CrCl3 surface
PublicationWe investigate the experimentally challenging CrCl3 surface by photon energy dependent photoemission (PE). The core and valence electrons after cleavage of a single crystal, either in a ultrahigh vacuum (UHV) or in air, are studied by keeping the samples at 150 1C, aiming at confirming the atomic composition with respect to the expected bulk atomic structure. A common spectroscopic denominator revealed by data is the presence of...
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Charge Transport in High-Entropy Oxides
PublicationThis work presents the results of research on the transport properties of the high-entropy BaZr1/8Hf1/8Sn1/8Ti1/8Y1/8In1/8Sm1/8Yb1/8O3–x perovskite oxide with special focus on proton transport. The presented study is part of broader work in which we focus on multiple different chemical compositions with the cation number varying from 5 up to 12 (in B-sublattice). The presence of proton defects is analyzed with thermogravimetry,...
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Water uptake and energetics of the formation of barium zirconate based multicomponent oxides
PublicationA group of multi-component oxides based on BaZrO3 have been prepared using a solid-state reaction method and examined in terms of their water uptake and thermodynamics of formation. Depending on the type and amount of acceptor substitution, the synthesized compounds exhibit various proton defect concentrations, reaching up to 0.2 mol/mol for a compound containing 10 different elements in the B-sublattice, where 50% of them are...
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Superconductivity in Bismuth Pyrochlore Lattice Compounds RbBi2 and CsBi2: The Role of Relativistic Effects
PublicationSuperconducting properties of two bismuthide intermetallic compounds, RbBi2 and CsBi2, were studied by means of experimental measurements and ab initio calculations. We show that in both compounds, the superconductivity emerges from the pyrochlore Bi lattice and its formation is heavily influenced by relativistic effects. Based on our analysis of the effect of spin–orbit coupling on the electron–phonon coupling, we suggest a possible...
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Band Gap Engineering toward Semimetallic Character of Quinone-Rich Polydopamine
PublicationSemiconductor|melanin interfaces have received increasingly more attention in the fields of photocatalysis and applied electrochemistry because of their facile synthesis, unique electrical properties, and strong capability toward photosensitization. In this work, we describe the electropolymerization of quinone-rich polydopamine (PDA) on the surface of hydrogenated TiO2 nanotubes with enhanced photoactivity in the visible spectrum....
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Two-body dissociation of isoxazole following double photoionization – an experimental PEPIPICO and theoretical DFT and MP2 study
PublicationThe dissociative double photoionization of isoxazole molecules has been investigated experimentally and theoretically. The experiment has been carried out in the 27.5–36 eV photon energy range using vacuum ultraviolet (VUV) synchrotron radiation excitation combined with ion time-of-flight (TOF) spectrometry and photoelectron–photoion–photoion coincidence (PEPIPICO) technique. Five wellresolved two-body dissociation channels have...
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Proton conductivity in multi-component ABO4-type oxides
PublicationThis work investigates how configurational entropy in oxides could affect proton conductivity. For this purpose, three samples of different elemental compositions are synthesized. Five, six and seven elements were introduced into the A-site of ANbO4, forming La1/5 Nd1/5 Sm1/5Gd1/5 Eu1/5NbO4, La1/6Nd1/6Sm1/6Gd1/6Eu1/6Ho1/6NbO4 and La1/7Nd1/7Sm1/7Gd1/7Eu1/7Ho1/7Er1/7NbO4, respectively. The high configuration disorder changes the...
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Dissociative Electron Attachment to 5-Iodo-4-thio-2′-deoxyuridine: A Potential Radiosensitizer of Hypoxic Cells
PublicationIn the search for effective radiosensitizers for tumor cells, halogenated uracils have attracted more attention due to their large cross section for dissociation upon the attachment of low-energy electrons. In this study, we investigated dissociative electron attachment (DEA) to 5-iodo-4-thio-2'-deoxyuridine, a potential radiosensitizer using a crossed electron-molecule beam experiment coupled with quadrupole mass spectrometry....
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A new Apporoach to the Spectral Analysis of Liquid Membrane Oscillators by Gabor Transformation
PublicationOcylatory z membrana ciekłą charakteryzują się nieregularnymi oscylacjami. Widma mocy nie mogą być ustalone za pomocą transformacji Fourier'a do oscylacji niestacjonarnej. Zaprezentowano nowe podejście pozwalające tych przypadkach otrzymać widma mocy. Analizę tę zastosowano do oscylatorów z membraną ciekłą, zawierających kationowy surfaktant. Stwierdzono, że obecnośc róznych dodanych substancji do wodnej fazy akceptorowej wpływa...
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Early Stages of RNA-Mediated Conversion of Human Prions
PublicationPrion diseases are characterized by the conversion of prion proteins from a PrPC fold into a disease-causing PrPSC form that is self-replicating. A possible agent to trigger this conversion is polyadenosine RNA, but both mechanism and pathways of the conversion are poorly understood. Using coarse-grained molecular dynamic simulations we study the time evolution of PrPC over 600 μs. We find that both the D178N mutation and interacting...
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Linear and Nonlinear Optical Properties of Azobenzene Derivatives Modified with an (Amino)naphthalene Moiety
PublicationThe design of two-photon absorbing azobenzene (AB) derivatives has received much attention; however, the two-photon absorption (2PA) properties of bis-conjugated azobenzene systems are relatively less explored. Here, we present the synthesis of six azobenzene derivatives and three bisazobenzenes substituted (or not) at para position(s) with one or two amino group(s). Their linear and nonlinear absorption properties are studied...
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Solubility of Methane in Water: Some Useful Results for Hydrate Nucleation
PublicationIn this paper, the solubility of methane in water along the 400 bar isobar is determined by computer simulations using the TIP4P/Ice force field for water and a simple LJ model for methane. In particular, the solubility of methane in water when in contact with the gas phase and the solubility of methane in water when in contact with the hydrate has been determined. The solubility of methane in a gas–liquid system decreases as temperature...
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Hopping or Tunneling? Tailoring the Electron Transport Mechanisms through Hydrogen Bonding Geometry in the Boron-Doped Diamond Molecular Junctions
PublicationMechanisms of charge transport in molecular junctions involving hydrogen bonds are complex and remain mostly unclear. This study is focused on the elucidation of the electron transfer in a molecular device consisting of two boron-doped diamond interfaces bound with an aromatic linker and a hydrogen bonding surrogating molecule. The projected local density of states (PLODS) analysis coupled with transmission spectra and current−voltage...
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Properties of Oxygen Vacancy and Hydrogen Interstitial Defects in Strontium Titanate: DFT + Ud,p Calculations
PublicationThis work presents extensive theoretical studies focused on the mixed ion-electron transport in cubic strontium titanate (STO). A new approach to the description of this difficult system was developed within the framework of linear-scaling Kohn–Sham density functional theory, as realized in the ONETEP program. The description we present is free of any empirical parameters and relies on the Hubbard U and Hund’s J corrections applied...
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Structural properties of hydration shell around various conformations of simple polypeptides
PublicationIn this paper we investigate structural properties of water within the solvation shell around the peptide core created by a well-defined conformation of polypeptide chain. The following secondary structures are investigated: linear (straight chain), and three helices PII (polyproline-like), 310, and α. We propose using the two-particle contribution to entropy as a rational measure of the water structural ordering within the solvation...
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Visible-light-induced photocatalysis through surface Plasmon excitation of gold on titania surfaces
PublicationPietnascie komercyjnych probek tlenku tytanu(IV) zostalo zmodyfikowanych zlotem za pomoca fotodepozycji oraz scharakteryzowanych. Fotoaktywnosci proszkow Au/TiO2 zostaly przebadane dla fotodegradacji kwasu octowego i 2-propanolu podczas naswietlania promieniowaniem widzialnym oraz ultrafioletowym. Wykazano, ze fotokatalityczne aktywnosci scisle zaleza od wlasciwosci nanoczastek zlota i tlenku tytanu. Analizy spektrum działania...
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A XAS study of a highly diluted Pt electrocatalyst operating in PEM fuel cells
PublicationWe present an X-ray absorption spectroscopy (XAS) study of a low Pt content catalyst layer(Pt loading 0.1 mg c2) operating at the cathode of a proton exchange membrane fuel cell(PEMFC). This catalyst is based on the use of a mesoporous inorganic matrix as a support forthe catalyst Pt nanoparticles. Due to the high Pt dilution, in situ measurements of itsstructural properties by XAS are challenging and suitable experimental strategies...
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Manipulating Electrical Properties of Nanopatterned Double-Barrier Schottky Junctions in Ti/TiOx/Fe Systems
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How the “Liquid Drop” Approach Could Be Efficiently Applied for Quantitative Structure–Property Relationship Modeling of Nanofluids
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Generalization of the elastic network model for the study of large conformational changes in biomolecules
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The HAlF4 superacid fragmentation induced by an excess electron attachment
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Polysaccharide–Protein Complexes in a Coarse-Grained Model
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Dissociative electron attachment to gas phase thiothymine: experimental and theoretical approaches
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Mechanism for Damage to DNA by Low-Energy Electrons
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New D−π–D−π–A Systems Based on Phenothiazine Derivatives with Imidazole Structures for Photovoltaics
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Adaptive resolution simulation of liquid para-hydrogen: testing the robustness of the quantum-classical adaptive coupling
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Oxidizing CO2 with superhalogens
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The quantum free energy barrier for hydrogen vacancy diffusion in Na3AlH6
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Nanomechanical Stability of Aβ Tetramers and Fibril-like Structures: Molecular Dynamics Simulations
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Dissociative electron attachment to HGaF4 Lewis–Brønsted superacid
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Mechanisms of carbon monoxide hydrogenation yielding formaldehyde catalyzed by the representative strong mineral acid, H2SO4, and Lewis–Brønsted superacid, HF/AlF3
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Elastic moduli of biological fibers in a coarse-grained model: crystalline cellulose and β-amyloids
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Refinements to the Utah–Washington Mechanism of Electron Capture Dissociation
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Synthesis, Growth Mechanism, and Electrochemical Properties of Hollow Mesoporous Carbon Spheres with Controlled Diameter
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Facile Deposition of Pd Nanoparticles on Carbon Nanotube Microparticles and Their Catalytic Activity for Suzuki Coupling Reactions
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Creation of mesopores in carbon nanotubes with improved capacities for lithium ion batteries
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Dynamics and stability of icosahedral Fe–Pt nanoparticles
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Catalytic Carbonization of Chlorinated Poly(vinyl chloride) Microfibers into Carbon Microfibers with High Performance in the Photodegradation of Congo Red
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Photocatalytic Activity of TiO2 Modified with Hexafluorometallates—Fine Tuning of Redox Properties by Redox-Innocent Anions
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Spectroscopic and Spectroelectrochemical Studies on Redox Properties of Zinc Sulfide and Their Consequences on Photocatalytic Activity
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Self-Sensitized Photocatalytic Degradation of Colorless Organic Pollutants Attached to Rutile Nanorods—Experimental and Theoretical DFT+D Studies
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Combined Spectroscopic Methods of Determination of Density of Electronic States: Comparative Analysis of Diffuse Reflectance Spectroelectrochemistry and Reversed Double-Beam Photoacoustic Spectroscopy
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Study of Phase Transformation Processes Occurring in the Nanocrystalline Iron/Ammonia/Hydrogen System by the Magnetic Permeability Measurement Method
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Promotion of Photocatalytic Hydrogen Evolution under Visible Light with NiO/C Fabricated via a Super Facile and General Strategy
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Defect engineering, microstructural examination and improvement of ultrafast third harmonic generation in GaZnO nanostructures: a study of e-beam irradiation
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Dynamics of Organic Cations in Switchable Quinuclidinium Metal Chloride Dielectrics
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Solid Phase Photocatalytic Reaction on the Soot/TiO2 Interface: The Role of Migrating OH Radicals
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Peculiar hydrogen bonding behaviour of water molecules inside the aqueous nanochannels of lyotropic liquid crystals
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Emergence of Aggregation Induced Emission (AIE), Room-Temperature Phosphorescence (RTP), and Multistimuli Response from a Single Organic Luminogen by Directed Structural Modification
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Unusual cis-diprotonated forms and fluorescent aggregates of non-peripherally alkoxy-substituted metallophthalocyanines
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Surface Site Modulations by Conjugated Organic Molecules To Enhance Visible Light Activity of ZnO Nanostructures in Photocatalytic Water Splitting
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Symmetry-Dependent Vibrational Circular Dichroism Enhancement in Co(II) Salicylaldiminato Complexes
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Steroidal Molecular Rotors with 1,4-Diethynylphenylene Rotators: Experimental and Theoretical Investigations Toward Seeking Efficient Properties
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Are Radicals Formed During Anion-Exchange Membrane Fuel Cell Operation?
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Solvation of 2-(hydroxymethyl)-2,5,7,8-tetramethyl-chroman-6-ol revealed by circular dichroism: a case of chromane helicity rule breaking
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Bonding of Molybdenum(V) to Poly(ethylene-co-methacrylic acid) Ionomers from X- and W-Band ESR and IR Spectroscopies
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ID and 2D Electron Spin Resonance Imaging (ESRI) of Nitroxide Radicals in Stabilized Poly(acrylonitrile−butadiene−styrene) (ABS): UV vs Thermal Degradation
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Interaction of Ionomers and Polyelectrolytes with Divalent Transition Metal Cations (Cu2+ and VO2+): A Study by Electron Spin Resonance (ESR) Spectroscopy and Viscosimetry
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Visualizing the Dose Distribution and Linear Energy Transfer by 1D and 2D ESR Imaging: A Potassium Dithionate Dosimeter Irradiated with C6+ and N7+ Ions
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Interactions of Chromium Ions with Starch Granules in an Aqueous Environment
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Memorial Viewpoint for Shulamith Schlick
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Standard and Fast Selective Catalytic Reduction of NO with NH3on Zeolites Fe-BEA
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Photocatalysis Involving a Visible Light-Induced Hole Injection in a Chromate(VI)–TiO2 System
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Molecular biaxiality determines the helical structure – infrared measurements of the molecular order in the nematic twist-bend phase of difluoro terphenyl dimer
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Anomalous Thermal Behavior of Salicylsalicylic Acid and Evidence for a Monotropic Transition to a Nematic Phase
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Soft modes of the dielectric response in the twist–bend nematic phase and identification of the transition to a nematic splay bend phase in the CBC7CB dimer
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Doping-Induced Immobile Charge Carriers in Polyazomethine: A Spectroscopic Study
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Theoretical study of the energetics of the reactions of triplet dioxygen with hydroquinone, semiquinone, and their protonated forms: relation to the mechanism of superoxide generation in the respiratory chain = Badanie teoretyczne energii z energii reakcji dioksygenu potrójnego z wodorem, półkiną i ich formami protony: relacja z mechanizmem wytwarzania supertlenku w łańcuchu oddechowym
PublicationW pracy prezentujemy wyniki obliczeń kwantowych ab initio i półempirycznych energetyki reakcji redukcji jednoelektronowej tlenu trypletowego. Zaproponowaliśmy cztery możliwe mechanizmy redukcji i przeprowadziliśmy obliczenia kwantowe. Z obliczeń wynika, że najprawdopodobniejszy mechanizm reakcji wiedzie poprzez przeniesienie elektronu z anionu hydrochinonu po deprotonacji lub też z rodnika semichinonowego na tlen cząsteczkowy,...
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A low-band gap, nitrogen-modified titania visible-light photocatalyst
PublicationFotokatalizatory tlenku tytanu(IV) zmodyfikowanego azotem zostały zsyntetyzowane poprzez ogrzewanie wodorotlenku tytanu i mocznika w temperaturze 400ºC. Otrzymane fotokatalizatory charakteryzują się silną absorpcją w zakresie promieniowania widzialnego (400-500 nm) odznaczając się niskimi wartościami energii pasma wzbronionego (2,20 i 2,46 eV). Aktywność fotokatalityczną w świetle widzialnym potwierdzono przeprowadzając reakcję...
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Two-particle entropy and structural ordering in liquid water
PublicationEntropies of simple point charge (SPC) water were calculated over the temperature range 278-363 K using the two-particle correlation function approximation. Then, the total two-particle contribution to the entropy of the system was divided into three parts, which we call translational, configurational, and orientational. The configurational term describes the contribution to entropy, which originates from spatial distribution of...
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Modification of titanium dioxide with platinum ions and clusters: application in photocatalysis
PublicationW celu polepszenia właściwości fotokatalitycznych, TiO2 (komercyjny-P25 oraz syntezowany metoda zol-żel) był domieszkowany za pomocą jonów lub klasterów [Pt3(CO)6]62- platyny. Własności fizyczne fotokatalizatorów były badane za pomocą elektronowego mikroskopu transmisyjnego (TEM), dyfraktometru rentgenowskiego (XRD) oraz analizatora powierzchni właściwej (BET). Dyfuzyjna spektrometria odbiciowa (DRS) została zastosowana w celu...
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Structural and dynamic properties of water within the solvation layer around various conformations of the glycine-based polypeptide
PublicationSeveral conformations of the solvated glycine-based polypeptides were investigated using molecular dynamics simulations. Some properties of water in the neighbouring space around these molecules were investigated. It was found, that water forms a well-defined layer - the first solvation shell - around the peptide molecule, and thickness of this layer is independent of the peptide structure, and it equals to approximately 0.28 nm....
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Hydration of simple amides. FTIR spectra of HDO and theoretical studies
PublicationZastosowano metodę ważonych widm różnicowych do opisu hydratacji amidów w roztworach wodnych: formamidu, N-metyloformamidu, N,N-dimetyloformaidu, acetamidu, N-metyloacetamidu, N,N-dimetyloacetamidu. Narzędziem wspomagającym interpretację wyników eksperymentalnych są struktury agregatów solwatacyjnych wokół cząsteczki substancji rozpuszczonej uzyskane na podstawie obliczeń teoretycznych metodą ab initio z korelacją elektronową...
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Molar volumes and heat capacities of electrolytes and iIons in N,N-dimethylformamide
PublicationZmierzono gęstości i molowe pojemności elektrolitów typu 1:1 oraz o soli o wyższych liczbach ładunkowych jonów w roztworach w N,N-dimetyloformamidzie w temperaturze 25 stopni Celsjusza. W oparciu o te pomiary wyznaczono standardowe objętości molowe oraz standardowe wartości izobarycznych ciepeł molowych. Uzyskane wartości podzielono na udziały jonowe wykorzystując tetrafenyloboran tetrafenylofosfoniowy (TPTB) jako elektrolit odniesienia....
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Hydration of Carboxylate Anions: Infrared Spectroscopy of Aqueous Solutions
PublicationHydratacja anionów karboksylanowych w roztworach wodnych ich soli sodowych została zbadana przy wykorzystaniu spektroskopii FTIR z zastosowaniem cząsteczki HDO jako sondy molekularnej. Do wyznaczenia widm wody zaburzonej przez rozpuszczalnik wykorzystano ilościową wersję metody widm różnicowych. Widma te wykazują dwa pasma składowe przy ok. 2550 i ok. 2420 cm-1. Pasma te przypisano grupie -COO- anionu R-COO- (R = H, CH3, C2H5),...
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Systematic Study of Hydration Patterns of Phosphoric(V) Acid and Its Mono-, Di-, and Tripotassium Salts in Aqueous Solution
PublicationSpektroskopia oscylacyjna FTIR w zakresie drgania OD cząsteczki HDO została zastosowana do zbadania różnych form fosforanów w kolejności malejącego stopnia protonacji: H3PO4, KH2PO4, K2HPO4, K3PO4. HDO rozcieńczona izotopowo w H2O została otrzymana przez dodanie odpowiednich ilości wody ciężkiej (D2O) do roztworów w wodzie zwykłej. Do wyizolowania widm HDO zaburzonej przez substancję rozpuszczoną zastosowano metodę widm różnicowych....
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Mollecular mechanism and chemicl kinetic description of nitrobenzene liquid membrane oscillator containing benzyldimethyltetradecylammonium chloride surfactant
PublicationBadano oscylacje róznicy potencjału między fazami wodnymi oscylatora z nitrobenzenową membraną ciekłą zawierającego chlorek benzylodimetylotetradecyloamoniowy. Opisano chemię fizyczną tego oscylatora oraz omówiono rolę efektów hydrodynamicznych w powstawaniu oscylacji. Zaproponowano nowy mechanizm oparty na transferze masy par jonowych. Oscylacje są generowane na granicy faza akceptowa/ membrana ciekła i są spowodowane autokatalityczną...
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Effects of Urea and Trimethylamine-N-oxide on the Properties of Water and the Secondary Structure of Hen Egg White Lysozyme
PublicationW celu określenia sposobu hydratacji mocznika i N-tlenku trimetyloaminy, wykorzystano spektroskopię oscylacyjną FTIR. Dane eksperymentalne, otrzymane z pomiarów widm oscylacyjnych wody półciężkiej (HDO) rozcieńczonej izotopowo w wodnych roztworach badanych związków, analizowane były za pomocą "metody widm różnicowych". Strukturalno-energetyczna charakterystyka wody zaburzonej przez cząsteczki osmolitów wskazuje, że woda zaburzona...
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On the Possibility of the Amphotericin B-Sterol Complex Formation in Cholesterol- and Ergosterol-Containing Lipid Bilayers: A Molecular Dynamics Study
PublicationAmphotericin B (AmB) is a well-known membrane-active antibiotic that has been used to treat systemicfungal infections for more than 45 years. Therapeutic application of AmB is based on the fact that it is moreactive against ergosterol-containing membranes of fungal cells than against mammalian membranes withcholesterol. In this paper, we examine the hypothesis according to which the selectivity of the AmB's membraneaction originates...
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Electron attachment and electron iozization of acetic acid clusters embedded in helium nanodroplets
PublicationThe effect of incident electrons on acetic acid clusters is explored for the first time. The acetic acid clusters are formed inside liquid helium nanodroplets and both cationic and anionic productsejected in to the gas phase aredetected by mass spectrometry.
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Reactivity induced at 25 K by low-energy electron irradiation of condensed NH3-CH3COOD (1:1) mixture
PublicationW wyniku bombardowania niskoenergetycznymi elektronami skondensowanej mieszaniny kwasu octowego (CH3COOD) i amoniaku (NH3) następuje synteza najprostszego aminokwasu - glicyny - bez potrzeby dodatkowej aktywacji termicznej. Filmy molekularne przed i po bombardowaniu elektronami były badane techniką HREELS.
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Optimization of Parameters in Macromolecular Potential Energy Functions by Conformational Space Annealing
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Molecular Origin of Anticooperativity in Hydrophobic Association
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Optimization of the UNRES Force Field by Hierarchical Design of the Potential-Energy Landscape. 1. Tests of the Approach Using Simple Lattice Protein Models
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Modification and Optimization of the United-Residue (UNRES) Potential Energy Function for Canonical Simulations. I. Temperature Dependence of the Effective Energy Function and Tests of the Optimization Method with Single Training Proteins
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Potential of Mean Force of Association of Large Hydrophobic Particles: Toward the Nanoscale Limit
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Hydrophobic hydration and pairwise hydrophobic interaction of Lennard-Jones and Mie particles in different water models
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Development of Physics-Based Energy Functions that Predict Medium-Resolution Structures for Proteins of the α, β, and α/β Structural Classes
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Molecular Simulation Study of the Potentials of Mean Force for the Interactions between Models of Like-Charged and between Charged and Nonpolar Amino Acid Side Chains in Water
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Comment on “Molecular Origin of Anticooperativity in Hydrophobic Association”
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Optimization of the UNRES Force Field by Hierarchical Design of the Potential-Energy Landscape. 3. Use of Many Proteins in Optimization
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Global Optimization-Based Method for Deriving Intermolecular Potential Parameters for Crystals
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Reply to “Comment on ‘Crystal Structure Prediction by Global Optimization as a Tool for Evaluating Potentials: Role of the Dipole Moment Correction Term in Successful Predictions'” by B. P. van Eijck and J. Kroon
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Chemical Vapor Transport Route toward Black Phosphorus Nanobelts and Nanoribbons
PublicationChemical vapor transport (CVT) method is widely used for bulk black phosphorus (BP) fabrication. In this work, we demonstrate that CVT provides a route for the fabrication of BP nanoribbons and nanobelts. This method consists of a two-step procedure, including initial BP column growth using the CVT technique, followed by ultrasonic treatment and centrifugation. The obtained nanostructures preserve BP column dimensions, forming...
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Potential of Mean Force of Hydrophobic Association: Dependence on Solute Size
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Parametrization of Backbone−Electrostatic and Multibody Contributions to the UNRES Force Field for Protein-Structure Prediction from Ab Initio Energy Surfaces of Model Systems
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Optimization of the UNRES Force Field by Hierarchical Design of the Potential-Energy Landscape. 2. Off-Lattice Tests of the Method with Single Proteins
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Extension of the UNRES Coarse-Grained Force Field to Membrane Proteins in the Lipid Bilayer
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Simple Physics-Based Analytical Formulas for the Potentials of Mean Force for the Interaction of Amino Acid Side Chains in Water. 3. Calculation and Parameterization of the Potentials of Mean Force of Pairs of Identical Hydrophobic Side Chains
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