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Wyniki wyszukiwania dla: CFD COMPUTATIONS
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Multi-GPU UNRES for scalable coarse-grained simulations of very large protein systems
PublikacjaGraphical Processor Units (GPUs) are nowadays widely used in all-atom molecular simulations because of the advantage of efficient partitioning of atom pairs between the kernels to compute the contributions to energy and forces, thus enabling the treatment of very large systems. Extension of time- and size-scale of computations is also sought through the development of coarse-grained (CG) models, in which atoms are merged into extended...
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Electrochemical oxidation of ionic liquids at highly boron doped diamond electrodes
PublikacjaUtlenianie elektrochemiczne przy zastosowaniu elektrod diamentowych wysoko domieszkowanych borem (BDD) było badane pod względem przydatności do utylizacji roztworów zawierających ciecze jonowe (ILs). Dwustronne elektrody Si/BDD przygotowano metodą chemicznego osadzania z fazy lotnej wspomaganego plazmą (MW PE CVD). Badanie przy użyciu skaningowej mikroskopii elektronowej (SEM) potwierdziło, że wytworzone warstwy były ciągłe i miały...
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Symulacja odwróconego cyklu sprężarki zębatej
PublikacjaCelem pracy jest określenie warunków występujących w komorze roboczej silnika pneumatycznego pracującego w cyklu odwrotnym do cyklu sprężarki zębatej. Wyniki uzyskano za pomocą symulacji w programie ANSYS CFX poprzez zamodelowanie przepływu powietrza przez komorę roboczą silnika.
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Two-Rate Based Low-Complexity Variable Fractional-Delay FIR Filter Structures
PublikacjaThis paper considers two-rate based structures for variable fractional-delay (VFD) finite-length impulse response (FIR) filters. They are single-rate structures but derived through a two-rate approach. The basic structure considered hitherto utilizes a regular half-band (HB) linear-phase filter and the Farrow structure with linear-phase subfilters. Especially for wide-band specifications, this structure is computationally efficient...
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Compact Quasi-Elliptic-Type Inline Waveguide Bandpass Filters With Nonlinear Frequency-Variant Couplings
PublikacjaThis work presents the design techniques to synthesize a class of compact inline quasi-elliptic-type waveguide cavity bandpass filters based on novel nonlinear frequency-variant couplings (NFVCs). These highly dispersive frequency-variant couplings (FVCs) are realized by means of a pair of partial-height posts that are placed at the junctions between every two cavity resonators. Each NFVC produces a transmission pole in between...
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NADPH Oxidase Gene Polymorphism is Associated with Mortality and Cardiovascular Events in 7-Year Follow-Up
PublikacjaThe CYBA gene encodes the regulatory subunit of NADPH oxidase, which maintains the redox state within cells and in the blood vessels. That led us to investigate the course of coronary artery disease (CAD) with regards to CYBA polymorphisms. Thus, we recruited 1197 subjects with coronary atherosclerosis and observed them during 7-year follow-up. Three CYBA polymorphisms: c.214C>T (rs4673), c.-932G>A (rs9932581), and c.*24G>A (1049255)...
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Comparative Study of Balancing SRT by Using Modified ASM2d in Control and Operation Strategy at Full-Scale WWTP
PublikacjaDetailed knowledge on the composition of the influent going into the wastewater treatment system is essential for the development of a reliable computer model. In the context of WWTPs (wastewater treatment plants), the wastewater characteristics are not only important for activated sludge system modelling, but also have an impact on the appropriate control of single unit operations. The aim of this study was to evaluate the concepts...
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A Comprehensive Approach to Azo Dichlorotriazine Dye Treatment: Assessing the Impact of Physical, Chemical, and Biological Treatment Methods through Statistical Analysis of Experimental Data
PublikacjaThis exploration investigates integrated treatment systems combining advanced oxidation processes (Fenton and photo-Fenton) with biological methods for the effective elimination of stubborn organic compounds in simulated textile wastewater composed of azo Dichlorotriazine dye. A comprehensive optimization of key process factors including catalyst dosage, hydrogen peroxide quantity, irradiation duration, etc. was systematically...
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Real‐Time PPG Signal Conditioning with Long Short‐Term Memory (LSTM) Network for Wearable Devices
PublikacjaThis paper presents an algorithm for real‐time detection of the heart rate measured on a person’s wrist using a wearable device with a photoplethysmographic (PPG) sensor and accelerometer. The proposed algorithm consists of an appropriately trained LSTM network and the Time‐Domain Heart Rate (TDHR) algorithm for peak detection in the PPG waveform. The Long Short‐Term Memory (LSTM) network uses the signals from the accelerometer...
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Experimental and numerical investigation of mercury removal from flue gas by sorbent polymer composite
PublikacjaThis paper presents an experimental and numerical investigation of the performance of a sorbent polymer composite (SPC) material used for removing mercury from the flue gases in a full-scale industrial installation. The investigated material is an attractive alternative to activated carbon, which is commonly used for this purpose. While the application of the SPC is characterized by high capital expenditures, this technology offers...
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The Motion Analysis of Attacus Atlas Rigid Wing
PublikacjaThe remarkable aerodynamic efficiency of flapping insect wings has fascinated researchers for many years. Butterfly wings are distinguished by a much larger lifting surface, and thus, a different style of flapping flight. The considerations described in the article are an introduction to a fully flexible analysis of the wing in motion. The study of the rigid wing gives the basic knowledge necessary in the further process. The yaw,...
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BACTERIAL INACTIVATION VIA LASER-DRIVEN GOLD NANOPARTICLE HEATING: SIMULATION AND ANALYSIS
PublikacjaThis study utilizes CFD technique to simulate the inactivation of E. coli bacteria within a microfluidic chamber, employing gold nanoparticles irradiated by a laser beam. Employing a single-phase model, the presence of bacteria is considered by treating thermal properties in the governing equations as effective, combining those of water and bacteria using established correlations from scientific literature. The conversion of light...
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Heat Transfer of the Multicolor-Laser-Sources-Irradiated Nanoparticles in Reference to Thermal Processes
PublikacjaUnlike the standard materials, metallic nanoparticles offer enhancing the heat convertion rate which implies the maximum and average temperature boost significantly in the considered system. The work’s purpose is to examine heat transfer in the metallic nanoparticles which have been deposited on a glassy substrate, enabling the nanostructures thermoablation. Furthermore, the functionalized substrate is irradiated with multicolor-laser-sources,...
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Potential and limits of landfill leachate treatment in a multi-stage subsurface flow constructed wetland – evaluation of organics and nitrogen removal
PublikacjaConstructed wetlands have potential of treating wastewater of poor biodegradability. The performance of a multistage sub-surface flow wetland treating municipal landfill leachate was assessed during three years of operation. During the study three research periods with different operation conditions were established. The hydralic loads, operation mode of vertical flow beds and type of treated wastewater (raw leachate – leachate...
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Cyclodextrin combinations with azocompounds
PublikacjaArtykuł przeglądowy dotyczący cyklodekstryn (CD) i związków azowych. Opisane są główne nurty syntezy, właściwości oraz modyfikacji CD poprzez wprowadzenie ugrupowania azowego.
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Biocatalytic Functionalities of Lignin Peroxidase-Based Systems in Lignin Depolymerization and Pollutants Removal from Environmental Matrices
PublikacjaPurpose of Review In the presented review, we have summarized and highlighted recent developments in the use of lignin peroxidase (LiP) to remove a variety of pollutants from water matrices. The high redox potential of LiP is underlined by its excellent catalytic functionalities in the elimination of pharmaceuticals, phenolics, dyes, polycyclic aromatic hydrocarbons (PAHs), endocrine-disrupting chemicals (EDCs), and other miscellaneous...
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Processing of Satellite Data in the Cloud
PublikacjaThe dynamic development of digital technologies, especially those dedicated to devices generating large data streams, such as all kinds of measurement equipment (temperature and humidity sensors, cameras, radio-telescopes and satellites – Internet of Things) enables more in-depth analysis of the surrounding reality, including better understanding of various natural phenomenon, starting from atomic level reactions, through macroscopic...
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Monolithic vs. Microservice Architecture: A Performance and Scalability Evaluation
PublikacjaContext. Since its proclamation in 2012, microservices-based architecture has gained widespread popularity due to its advantages, such as improved availability, fault tolerance, and horizontal scalability, as well as greater software development agility. Motivation. Yet, refactoring a monolith to microservices by smaller businesses and expecting that the migration will bring benefits similar to those reported by top global companies,...
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GPU Acceleration of Multilevel Solvers for Analysis of Microwave Components With Finite Element Method
PublikacjaThe letter discusses a fast implementation of the conjugate gradient iterative method with ${rm E}$-field multilevel preconditioner applied to solving real symmetric and sparse systems obtained with vector finite element method. In order to accelerate computations, a graphics processing unit (GPU) was used and significant speed-up (2.61 fold) was achieved comparing to a central processing unit (CPU) based approach. These results...
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Towards Effective Processing of Large Text Collections
PublikacjaIn the article we describe the approach to parallelimplementation of elementary operations for textual data categorization.In the experiments we evaluate parallel computations ofsimilarity matrices and k-means algorithm. The test datasets havebeen prepared as graphs created from Wikipedia articles relatedwith links. When we create the clustering data packages, wecompute pairs of eigenvectors and eigenvalues for visualizationsof...
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Mixed 4-node shell element with assumed strain and stress in 6-parameter theory
PublikacjaWe propose a mixed hybrid 4-node shell elements based on Hu-Washizu principle. Apart from displacements both strains and stress fields are treated as independent fields. The element is derived in the framework of a general nonlinear 6-field shell theory with drilling rotation which is dedicated to the analysis of multifold irregular shells with intersections. The novelty of the presented results stems from the fact that the measures...
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Mixed 4-node shell element with assumed strain and stress in 6-parameter theory
PublikacjaWe propose a mixed hybrid 4-node shell elements based on Hu-Washizu principle. Apart from displacements both strains and stress fields are treated as independent fields. The element is derived in the framework of a general nonlinear 6-field shell theory with drilling rotation which is dedicated to the analysis of multifold irregular shells with intersections. The novelty of the presented results stems from the fact that the measures...
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Automatyczna analiza wymiarów mikroziaren ściernych
PublikacjaPrzedstawiono skomputeryzowaną analizę wielkości i kształtu mikroziaren ściernych przy użyciu oprogramowania MultiScan v. 6.08 oraz zautomatyzowane pomiary z wykorzystaniem analizatora laserowego Analysette 22 MicroTec. W pierwszym systemie pomiarowym obrazy przekazywane są z kamery CCD sprzężonej z mikroskopem stereoskopowym.
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Wykorzystanie skomputeryzowanej metody sztucznych baz w badaniach procesu docierania
PublikacjaPrzedstawiono metodę pomiaru ubytku liniowego docieranych elementów i docieraków. W badaniach wykorzystano wzorcowe odciski Vickers'a wykonane na stalowych próbkach kontrolnych. Pomiary przekątnych odcisków przeprowadzono przy pomocy mikroskopu stereoskopowego i kamery CCD, sprzężonej z programem komputerowym MultiScan v.6.08.
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Influence of mesh density on 2D viscous flutter in a turbomachinery cascade
PublikacjaIn this study numerical simulations of 2D viscous flutter were performed and compared with available experimental results for various mesh densities and flow parameters. Calculations were carried out for the bending oscillations of an Eleventh Standard Configuration cascade. ANSYS CFX code was used for the SST, SA and k-ω turbulence model calculations.
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Evaluating the effect of different operational strategies on the carbon footprint of wastewater treatment plants – case studies from northern Poland
PublikacjaNowadays, low greenhouse gas (GHG) emission is expected at wastewater treatment plants (WWTPs). However, emission quantification and evaluation still faces difficulties related to data availability and uncertainty. The objective of this study was to perform carbon footprint (CF) analysis for two municipal WWTPs located in northern Poland. Slupsk WWTP is a large biological nutrient removal (BNR) facility (250,000 PE) which benefits...
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One-Dimensional Modeling of Flows in Open Channels
PublikacjaIn this chapter, modeling of the unsteady open channel flow using one-dimensional approach is considered. As this question belongs to the well-known and standard problems of open channel hydraulic engineering, comprehensively presented and described in many books and publications, our attention is focused on some selected aspects only. As far as the numerical solution of the governing equations is considered, one can find out that...
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Residual MobileNets
PublikacjaAs modern convolutional neural networks become increasingly deeper, they also become slower and require high computational resources beyond the capabilities of many mobile and embedded platforms. To address this challenge, much of the recent research has focused on reducing the model size and computational complexity. In this paper, we propose a novel residual depth-separable convolution block, which is an improvement of the basic...
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Study on the Influence of an Axial Distance Between Rotors on a Performance of a Small Counter-Rotating Wind Turbine
PublikacjaIn this paper, results of the investigation on the performance of a small counter-rotating wind turbinehas been presented. Computational Fluid Dynamics methodshave been used forwind turbine simulations. Rotors representation were introduced into computational domain by means of Actuator Line Model. Influence of an axial distance of CRWTrotorshas been investigated. In all studied configurations rotors were counter-rotating...
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Study on population dynamics for triple-linked food chain using a simulation-based approach
PublikacjaThe procedures based on simulation have become a feasible testing method that does not require investing valuable resources to create a concrete prototype, especially with the increasing computational power of computers. Thus, design changes can be adopted and design errors can be fixed before it is too late. Simulation turns to be a cheap, safe and often more acceptable from an ethical perspective. In our work we summarize the...
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LNG TANK IN ŚWINOUJŚCIE: NONLINEAR ANALYSIS OF THE TANK DOME ELEMENTS BEHAVIOUR
PublikacjaIn this paper, the dome of a tank in the Świnoujście LNG terminal is analysed. Some of the rafter ribs at the connection with hangers were not mounted during construction of the tank dome. Therefore, it has become necessary to estimate its response, which has been done with the aid of some computational models of the dome, that have been created in the finite element method environment. Different local models are studied, aiming...
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MEMORY EFFECT ANALYSIS USING PIECEWISE CUBIC B-SPLINE OF TIME FRACTIONAL DIFFUSION EQUATION
PublikacjaThe purpose of this work is to study the memory effect analysis of Caputo–Fabrizio time fractional diffusion equation by means of cubic B-spline functions. The Caputo–Fabrizio interpretation of fractional derivative involves a non-singular kernel that permits to describe some class of material heterogeneities and the effect of memory more effectively. The proposed numerical technique relies on finite difference approach and cubic...
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DGO '24: Proceedings of the 25th Annual International Conference on Digital Government Research
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Natural Deep Eutectic Solvents as Agents for Improving Solubility, Stability and Delivery of Curcumin
PublikacjaPurpose Study on curcumin dissolved in natural deep eutectic solvents (NADES) was aimed at exploiting their beneficial properties as drug carriers. Methods The concentration of dissolved curcumin in NADES was measured. Simulated gastrointestinal fluids were used to determine the concentration of curcumin and quantum chemistry computations were performed for clarifying the origin of curcumin solubility enhancement in NADES. Results NADES...
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Skanowanie obiektów 3D z wykorzystaniem lasera i kamery
PublikacjaPrzedstawiono projekt skanera 3D, wykorzystującego sterowany programowo stół obrotowy oraz głowicę pomiarową składającą się z lasera punktowego i kamery cyfrowej. Zaprojektowany skaner pozwala na wykonywanie skanów obiektów w różnej rozdzielczości oraz zaprezentowanie siatki ich powierzchni w środowisku graficznym CAD.
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Wykorzystanie metody sztucznych baz w badaniach wydajności docierania elementów ceramicznych.
PublikacjaPrzedstawiono metodę pomiaru ubytku liniowego docieranych elementów z ceramiki tlenkowej. W badaniach wykorzystano bazowe odciski Vickersa wykonane na stalowych próbkach kontrolnych. Pomiary przekątnych odcisków przeprowadzono przy pomocy mikroskopu stereoskopowego i kamery CCD, sprzężonej z programem komputerowym MultiScan v 6.08.
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Implementation of discrete convolution using polynomial residue representation
PublikacjaConvolution is one of the main algorithms performed in the digital signal processing. The algorithm is similar to polynomial multiplication and very intensive computationally. This paper presents a new convolution algorithm based on the Polynomial Residue Number System (PRNS). The use of the PRNS allows to decompose the computation problem and thereby reduce the number of multiplications. The algorithm has been implemented in Xilinx...
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Direct detection of quantum entanglement
PublikacjaBasing on positive maps separability criterion we propose the experimentally viable, direct detection of quantum entanglement. It is efficient and does not require any a priori knowledge about the state. For two qubits it provides a sharp (i.e., “if and only if”) separability test and estimation of amount of entanglement. We view this method as a new form of quantum computation, namely, as a decision problem with quantum data structure.
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An Assessment of RASSCF and TDDFT Energies and Gradients on an Organic Donor−Acceptor Dye Assisted by Resonance Raman Spectroscopy
PublikacjaThe excitation energies and gradients in the ground and the first excited state of a novel donor−(π- bridge)−acceptor 4-methoxy-1,3-thiazole-based chromophore were investigated by means of MS-RASPT2/RASSCF and TDDFT in solution. Within both methods, the excitation energies strongly depend on the employed equilibrium structures, whose differences can be rationalized in terms of bond length alternation indexes. It is shown that functionals with...
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Anharmonic Infrared Spectroscopy through the Fourier Transform of Time Correlation Function Formalism in ONETEP
PublikacjaDensity functional theory molecular dynamics (DFT-MD) provides an efficient framework for accurately computing several types of spectra. The major benefit of DFTMD approaches lies in the ability to naturally take into account the effects of temperature and anharmonicity, without having to introduce any ad hoc or a posteriori corrections. Consequently, computational spectroscopy based on DFT-MD approaches plays a pivotal role in...
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Electronically Excited States in Solution via a Smooth Dielectric Model Combined with Equation-of-Motion Coupled Cluster Theory
PublikacjaWe present a method for computing excitation energies for molecules in solvent, based on the combination of a minimal parameter implicit solvent model and the equation-of-motion coupled-cluster singles and doubles method (EOM-CCSD). In this method, the solvent medium is represented by a smoothly varying dielectric function, constructed directly from the quantum mechanical electronic density using only two tunable parameters. The...
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Performance of the AMOEBA Water Model in the Vicinity of QM Solutes: A Diagnosis Using Energy Decomposition Analysis
PublikacjaThe importance of incorporating solvent polarization effects into the modeling of solvation processes has been well-recognized, and therefore a new generation of hybrid quantum mechanics/molecular mechanics (QM/MM) approaches that accounts for this effect is desirable. We present a fully self-consistent, mutually polarizable QM/MM scheme using the AMOEBA force field, in which the total energy of the system is variationally minimized...
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Dominant Pathways of Adenosyl Radical-Induced DNA Damage Revealed by QM/MM Metadynamics
PublikacjaBrominated nucleobases sensitize double stranded DNA to hydrated electrons, one of the dominant genotoxic species produced in hypoxic cancer cells during radiotherapy. Such radiosensitizers can therefore be administered locally to enhance treatment efficiency within the solid tumor while protecting the neighboring tissue. When a solvated electron attaches to 8-bromoadenosine, a potential sensitizer, the dissociation of bromide...
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Theoretical Assessment of Excited State Gradients and Resonance Raman Intensities for the Azobenzene Molecule
PublikacjaThe ground state geometries and vibrational frequencies as well as the excitation energies and excited state gradients of the S 1(nπ*) and S 2(ππ * ) states of trans - and cis -azobenzene are investigated by several DFT methods, namely B3LYP, PBE, M06-2X, CAM-B3LYP, and ω B97X. Excited state properties and in particular gradients are also assessed using the wave function based methods EOM-CCSD and RASPT2/RASSCF. Comparison with...
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Keep It Flexible: Driving Macromolecular Rotary Motions in Atomistic Simulations with GROMACS
PublikacjaWe describe a versatile method to enforce the rotation of subsets of atoms, e.g., a protein subunit, in molecular dynamics (MD) simulations. In particular, we introduce a “flexible axis” technique that allows realistic flexible adaptions of both the rotary subunit as well as the local rotation axis during the simulation. A variety of useful rotation potentials were implemented for the GROMACS 4.5 MD package. Application to the...
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DL_MG: A Parallel Multigrid Poisson and Poisson–Boltzmann Solver for Electronic Structure Calculations in Vacuum and Solution
PublikacjaThe solution of the Poisson equation is a crucial step in electronic structure calculations, yielding the electrostatic potential -- a key component of the quantum mechanical Hamiltonian. In recent decades, theoretical advances and increases in computer performance have made it possible to simulate the electronic structure of extended systems in complex environments. This requires the solution of more complicated variants of the...
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Combining the MARTINI and Structure-Based Coarse-Grained Approaches for the Molecular Dynamics Studies of Conformational Transitions in Proteins
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Physics-Based Potentials for the Coupling between Backbone- and Side-Chain-Local Conformational States in the United Residue (UNRES) Force Field for Protein Simulations
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Dynamic Formation and Breaking of Disulfide Bonds in Molecular Dynamics Simulations with the UNRES Force Field
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Application of Multiplexed Replica Exchange Molecular Dynamics to the UNRES Force Field: Tests with α and α+β Proteins
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