Enhanced sampling techniques in molecular dynamics simulations of biological systems.
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Molecular dynamics simulations of biological membranes and membrane proteins using enhanced conformational sampling algorithmsMonoamine transporters: insights from molecular dynamics simulationsBridging scales through multiscale modeling: a case study on protein kinase AExtended Phase-Space Methods for Enhanced Sampling in Molecular Simulations: A ReviewQwikMD - Integrative Molecular Dynamics Toolkit for Novices and Experts.Microscopic insight into thermodynamics of conformational changes of SAP-SLAM complex in signal transduction cascade.Applications of computer-aided approaches in the development of hepatitis C antiviral agents.Integrating atomistic molecular dynamics simulations, experiments, and network analysis to study protein dynamics: strength in unity.Computational methods in drug discovery.Computational Methodologies for Real-Space Structural Refinement of Large Macromolecular Complexes.Revealing the Mechanisms of Protein Disorder and N-Glycosylation in CD44-Hyaluronan Binding Using Molecular SimulationFree energy simulations with the AMOEBA polarizable force field and metadynamics on GPU platform.PyCPR - a python-based implementation of the Conjugate Peak Refinement (CPR) algorithm for finding transition state structures.Molecular determinants for the thermodynamic and functional divergence of uniporter GLUT1 and proton symporter XylE.Mapping Mechanical Force Propagation through Biomolecular Complexes.Enhanced Sampling of an Atomic Model with Hybrid Nonequilibrium Molecular Dynamics-Monte Carlo Simulations Guided by a Coarse-Grained ModelReview of the fundamental theories behind small angle X-ray scattering, molecular dynamics simulations, and relevant integrated application.Flexible receptor docking for drug discovery.Modeling the human Nav1.5 sodium channel: structural and mechanistic insights of ion permeation and drug blockade.In silico studies in drug research against neurodegenerative diseases.Using the multi-objective optimization replica exchange Monte Carlo enhanced sampling method for protein-small molecule dockingAdvanced molecular dynamics simulation methods for kinase drug discovery.Use of Integrated Computational Approaches in the Search for New Therapeutic Agents.Molecular Simulations of Disulfide-Rich Venom Peptides with Ion Channels and Membranes.Enhanced sampling simulations to construct free-energy landscape of protein-partner substrate interaction.Molecular Modeling of the Catalytic Domain of CyaA Deepened the Knowledge of Its Functional Dynamics.Exploring peptide/MHC detachment processes using hierarchical natural move Monte Carlo.MEPSA: minimum energy pathway analysis for energy landscapes.Modeling Functional Motions of Biological Systems by Customized Natural Moves.Adaptive simulations, towards interactive protein-ligand modeling.Beyond static structures: Putting forth REMD as a tool to solve problems in computational organic chemistryLocalization of Millisecond Dynamics: Dihedral Entropy from Accelerated MD.MDN: A Web Portal for Network Analysis of Molecular Dynamics Simulations.Systematic Dissociation Pathway Searches Guided by Principal Component Modes.Understanding and Designing the Gold-Bio Interface: Insights from Simulations.Efficacy of independence sampling in replica exchange simulations of ordered and disordered proteins.RNA Structural Dynamics As Captured by Molecular Simulations: A Comprehensive Overview.Fast Calculation of Protein-Protein Binding Free Energies using Umbrella Sampling with a Coarse-Grained Model.Towards personalized computational oncology: from spatial models of tumour spheroids, to organoids, to tissues.Enhanced configurational sampling with hybrid non-equilibrium molecular dynamics-Monte Carlo propagator.
P2860
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P2860
Enhanced sampling techniques in molecular dynamics simulations of biological systems.
description
2014 nî lūn-bûn
@nan
2014 թուականի Հոկտեմբերին հրատարակուած գիտական յօդուած
@hyw
2014 թվականի հոտեմբերին հրատարակված գիտական հոդված
@hy
2014年の論文
@ja
2014年論文
@yue
2014年論文
@zh-hant
2014年論文
@zh-hk
2014年論文
@zh-mo
2014年論文
@zh-tw
2014年论文
@wuu
name
Enhanced sampling techniques in molecular dynamics simulations of biological systems.
@ast
Enhanced sampling techniques in molecular dynamics simulations of biological systems.
@en
type
label
Enhanced sampling techniques in molecular dynamics simulations of biological systems.
@ast
Enhanced sampling techniques in molecular dynamics simulations of biological systems.
@en
prefLabel
Enhanced sampling techniques in molecular dynamics simulations of biological systems.
@ast
Enhanced sampling techniques in molecular dynamics simulations of biological systems.
@en
P2860
P1476
Enhanced sampling techniques in molecular dynamics simulations of biological systems.
@en
P2093
Marcelo C R Melo
Rafael C Bernardi
P2860
P304
P356
10.1016/J.BBAGEN.2014.10.019
P407
P577
2014-10-23T00:00:00Z