Wyszukiwarka
Filtry
wszystkich: 3024
-
Katalog
- Publikacje 2420 wyników po odfiltrowaniu
- Czasopisma 17 wyników po odfiltrowaniu
- Konferencje 2 wyników po odfiltrowaniu
- Osoby 155 wyników po odfiltrowaniu
- Projekty 1 wyników po odfiltrowaniu
- Kursy Online 63 wyników po odfiltrowaniu
- Wydarzenia 2 wyników po odfiltrowaniu
- Dane Badawcze 364 wyników po odfiltrowaniu
wyświetlamy 1000 najlepszych wyników Pomoc
Wyniki wyszukiwania dla: Reax Force Field
-
Determining the optimal filling of the surface with a linker with Universal Force Field and Reax Force Field
Dane BadawczeThe DataSet contains the atomic slabs of diamond surfaces with ATP molecules in water. The calculated data includes different sized surfaces from 90 Angstrom^2 to 691 Angstrom^2. Structures were relaxed using the Reax Force Field method with the Limited Memory Broyden–Fletcher–Goldfarb–Shanno algorithm. Structures were calculated with a convergence...
-
A Maximum-Likelihood Approach to Force-Field Calibration
Publikacja -
Simplified AutoDock force field for hydrated binding sites
Publikacjahas been extracted from the Protein Data Bank and used to test and recalibrate AutoDock force field. Since for some binding sites water molecules are crucial for bridging the receptor-ligand interactions, they have to be included in the analysis. To simplify the process of incorporating water molecules into the binding sites and make it less ambiguous, new simple water model was created. After recalibration of the force field on...
-
Modeling the Structure, Dynamics, and Transformations of Proteins with the UNRES Force Field
PublikacjaThe physics-based united-residue (UNRES) model of proteins ( www.unres.pl ) has been designed to carry out large-scale simulations of protein folding. The force field has been derived and parameterized based on the principles of statistical-mechanics, which makes it independent of structural databases and applicable to treat nonstandard situations such as, proteins that contain D-amino-acid residues. Powered by Langevin dynamics...
-
Simulation of Protein Structure and Dynamics with the Coarse-Grained UNRES Force Field
Publikacja -
Modeling protein structures with the coarse-grained UNRES force field in the CASP14 experiment
PublikacjaThe UNited RESidue (UNRES) force field was tested in the 14th Community Wide Experiment on the Critical Assessment of Techniques for Protein Structure Prediction (CASP14), in which larger oligomeric and multimeric targets were present compared to previous editions. Three prediction modes were tested (i) ab initio (the UNRES group), (ii) contact-assisted (the UNRES- contact group), and (iii) template-assisted (the UNRES-template...
-
Prediction of Protein Structure by Template-Based Modeling Combined with the UNRES Force Field
Publikacja -
Investigation of Protein Folding by Coarse-Grained Molecular Dynamics with the UNRES Force Field
Publikacja -
Lessons from application of the UNRES force field to predictions of structures of CASP10 targets
Publikacja -
Performance of protein-structure predictions with the physics-based UNRES force field in CASP11
Publikacja -
Extension of the UNRES Coarse-Grained Force Field to Membrane Proteins in the Lipid Bilayer
Publikacja -
Dynamic Formation and Breaking of Disulfide Bonds in Molecular Dynamics Simulations with the UNRES Force Field
Publikacja -
Replica Exchange and Multicanonical Algorithms with the Coarse-Grained United-Residue (UNRES) Force Field
Publikacja -
Prediction of the structures of proteins with the UNRES force field, including dynamic formation and breaking of disulfide bonds
Publikacja -
Implementation of a Serial Replica Exchange Method in a Physics-Based United-Residue (UNRES) Force Field
Publikacja -
A general method for the derivation of the functional forms of the effective energy terms in coarse-grained energy functions of polymers. III. Determination of scale-consistent backbone-local and correlation potentials in the UNRES force field and force-field calibration and validation
Publikacja -
TINKTEP: A fully self-consistent, mutually polarizable QM/MM approach based on the AMOEBA force field
PublikacjaWe present a novel quantum mechanical/molecular mechanics (QM/MM) approach in which a quantum subsystem is coupled to a classical subsystem described by the AMOEBA polarizable force field. Our approach permits mutual polarization between the QM and MM subsystems, effected through multipolar electrostatics. Self-consistency is achieved for both the QM and MM subsystems through a total energy minimization scheme. We provide an expression...
-
Improved Consensus-Fragment Selection in Template-Assisted Prediction of Protein Structures with the UNRES Force Field in CASP13
Publikacja -
Folding kinetics of WW domains with the united residue force field for bridging microscopic motions and experimental measurements
Publikacja -
Evaluation of the scale-consistent UNRES force field in template-free prediction of protein structures in the CASP13 experiment
Publikacja -
Cumulant-based expressions for the multibody terms for the correlation between local and electrostatic interactions in the united-residue force field
Publikacja -
Application of Multiplexed Replica Exchange Molecular Dynamics to the UNRES Force Field: Tests with α and α+β Proteins
Publikacja -
A method for optimizing potential-energy functions by a hierarchical design of the potential-energy landscape: Application to the UNRES force field
Publikacja -
Optimization of the UNRES Force Field by Hierarchical Design of the Potential-Energy Landscape. 3. Use of Many Proteins in Optimization
Publikacja -
Density Functional Theory Studies on Ir Spectra of the Triphenylene Derivatives. A Scaled Quantum Mechanical Force Field Approach
Publikacja -
Use of the UNRES force field in template-assisted prediction of protein structures and the refinement of server models: Test with CASP12 targets
Publikacja -
Prediction of protein structure using a knowledge-based off-lattice united-residue force field and global optimization methods
Publikacja -
Improved conformational space annealing method to treat β-structure with the UNRES force-field and to enhance scalability of parallel implementation
Publikacja -
Use of Restraints from Consensus Fragments of Multiple Server Models To Enhance Protein-Structure Prediction Capability of the UNRES Force Field
Publikacja -
Protein structure prediction with the UNRES force-field using Replica-Exchange Monte Carlo-with-Minimization; Comparison with MCM, CSA, and CFMC
Publikacja -
Improvement of the Treatment of Loop Structures in the UNRES Force Field by Inclusion of Coupling between Backbone- and Side-Chain-Local Conformational States
Publikacja -
Physics-based protein-structure prediction using a hierarchical protocol based on the UNRES force field: Assessment in two blind tests
Publikacja -
Optimization of the UNRES Force Field by Hierarchical Design of the Potential-Energy Landscape. 2. Off-Lattice Tests of the Method with Single Proteins
Publikacja -
Optimization of the UNRES Force Field by Hierarchical Design of the Potential-Energy Landscape. 1. Tests of the Approach Using Simple Lattice Protein Models
Publikacja -
Prediction of protein structure with the coarse-grained UNRES force field assisted by small X-ray scattering data and knowledge-based information
Publikacja -
Physics-Based Potentials for the Coupling between Backbone- and Side-Chain-Local Conformational States in the United Residue (UNRES) Force Field for Protein Simulations
Publikacja -
Parametrization of Backbone−Electrostatic and Multibody Contributions to the UNRES Force Field for Protein-Structure Prediction from Ab Initio Energy Surfaces of Model Systems
Publikacja -
A Hierarchical Multiscale Approach to Protein Structure Prediction: Production of Low‐Resolution Packing Arrangements of Helices and Refinement of the Best Models with a United‐Residue Force Field
Publikacja -
Implementation of Molecular Dynamics and Its Extensions with the Coarse-Grained UNRES Force Field on Massively Parallel Systems: Toward Millisecond-Scale Simulations of Protein Structure, Dynamics, and Thermodynamics
Publikacja -
Imaging of ferroelectric properties of sinter by means of Piezoresponse Force Microscopy
Dane BadawczeFerroelectricity is a property of certain materials [1], characterized by a spontaneous electrical polarization that can be reversed by applying an external electric field. Ferroelectric properties can be used to make capacitors with adjustable capacity. The permeability of ferroelectrics is not only regulated, but usually also very high, especially...
-
Anna Wałek dr
OsobyDr Anna Wałek, Prezydent International Association of University Libraries (IATUL), dyrektor Biblioteki Politechniki Gdańskiej, ekspert w zakresie otwartego dostępu do zasobów naukowych (Open Science, Open Access, Open Research Data) oraz organizacji i zarządzania biblioteką naukową. Od lutego 2023 r. ekspert i Koordynator Hubu Wschodniego (East Hub) w ramach projektu Focusing on Open, Collaboration and Useful Science (EOSC Focus)...
-
Raw data for the paper "Mutually polarizable QM/MM model with in situ optimized localized basis functions"
Dane BadawczeThis dataset contains raw data used to generate plots in the paper Mutually polarizable QM/MM model with in situ optimized localized basis functions. The paper is devoted to a second generation of the TINKTEP model -- an QM/MM approach combining linear-scaling DFT (ONETEP) and a polarizable force field (AMOEBA).
-
Imaging of graphene surface by means of tapping mode AFM
Dane BadawczeGraphene [1] is a material consisting of carbon planes with a hexagonal structure. One of the facts of interest from a purely scientific point of view is the very high mobility of electrons in the described material, allowing the study of relativistic effects inside a solid sample. Other features, such as bactericidal activity, make graphene an interesting...
-
Współczynniki strat energetycznych w elementach napędu hydrostatycznego
PublikacjaW każdym układzie napędowym należy zastąpić obraz przepływu mocy opisany dotychczas powszechnie stosowanym wykresem Sankey’a spadku mocy zgodnego z kierunkiem przepływu mocy proponowanym przez autora wykresem wzrostu mocy w układzie przeciwnego do kierunku przepływu mocy. Należy więc opisywać straty i sprawność energetyczną a także pole pracy każdego silnika i układu napędowego jako zależne od wielkości fizycznych niezależnych...
-
Grzebowiska dla zwierząt w Polsce
PublikacjaW niniejszym artykule podjęto tematykę miejsc pochówku zwierząt. Problem został omówiony w odniesieniu do terenu Polski na tle przykładów z zagranicy. Współczesne grzebowiska dla zwierząt powstają w naszym kraju od niedawna i mimo że cmentarze dla zwierząt są u nas stosunkowo nowym zjawiskiem, to już teraz można dostrzec ich typowe cechy przestrzenne. Autorka, na co dzień zajmująca się zagadnieniami z dziedziny architektury, starała...
-
Air Force Magazine
Czasopisma -
TIME-AND-SPACE STRUCTURE OF FORCE-DRIVEN RIGID SPHEREWAVEFIELD
PublikacjaThis paper introduces a time-domain, causality-inspired description of a vector-source acoustic wavefield of arbitrary time evolution, where a sphere is a practical realisation of quasi-point contact surface without which a point force would not be able to exert an impact onto non-viscous fluid. At every space location, the resulting acoustic field is described by a pair of physical variables characterising the time evolution of...
-
Field Mycology
Czasopisma -
CENTRAL-FORCE DECOMPOSITION OF THE TERSOFF POTENTIAL
PublikacjaCentral forces play important role in the analysis of results obtained with particle simulation methods, since they allow evaluating stress fields. In this work we derive expressions for a central-force decompositon of the Tersoff potential, which is often used to describe interatomic interactions in covalently bonded materials. We simplify the obtained expressions and discuss their properties.
-
Perceptual and Motor Effects of Muscle Co-activation in a Force Production Task
PublikacjaWe tested several predictions of the theory of motor control with spatial referent coordinates related to effects of muscle coactivation on force production and perception. In particular, we predicted that subjects would produce unintentional force increase by finger flexors and be unaware of this force increase. Healthy subjects performed steady force production task in isometric conditions with visual feedback on the force level....