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Multiscale computational prediction of beta-sheet peptide self-assembly morphology 期刊论文
MOLECULAR SIMULATION, 2020, 页码: 暂无
Authors:  Deng, Li;  Wang, Yanting
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MOLECULAR-DYNAMICS METHOD  INTERMOLECULAR FORCES  PROTEIN AGGREGATION  NANOMECHANICS  POLYMORPHISM  SIMULATIONS  TRANSITIONS  NANOTUBES  FIBRILS  SOLVENT  
Phase Behaviors of Ionic Liquids Heating from Different Crystal Polymorphs toward the Same Smectic-A Ionic Liquid Crystal by Molecular Dynamics Simulation 期刊论文
CRYSTALS, 2019, 卷号: 9, 期号: 1, 页码: 26
Authors:  Cao, WD;  Wang, YT
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SPATIAL HETEROGENEITY  ATOMIC CHARGES  CHAIN-LENGTH  TRANSITION  INSIGHTS  DIFFUSION  STATE  
Poisson-Boltzmann theory with non-linear ion correlations 期刊论文
JOURNAL OF PHYSICS-CONDENSED MATTER, 2019, 卷号: 31, 期号: 35, 页码: 355101
Authors:  Su, M;  Xu, ZJ;  Wang, YT
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ELECTRIC-DOUBLE-LAYER  INTEGRAL-EQUATION  ELECTROLYTES  INVERSION  
Metastable State during Melting and Solid-Solid Phase Transition of [C&ITn&ITMim][NO3] (&ITn&IT=4-12) Ionic Liquids by Molecular Dynamics Simulation 期刊论文
JOURNAL OF PHYSICAL CHEMISTRY B, 2018, 卷号: 122, 期号: 1, 页码: 229-239
Authors:  Cao, WD;  Wang, YT;  Saielli, G
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HEXAFLUOROPHOSPHATE SALTS  CHAIN-LENGTH  FORCE-FIELD  CRYSTALS  BEHAVIOR  DIFFUSION  INSIGHTS  SYSTEMS  
Dynamic heterogeneity in aqueous ionic solutions 期刊论文
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2018, 卷号: 20, 期号: 33, 页码: 21313-21324
Authors:  Ren, G;  Chen, L;  Wang, YT
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ALKALI-HALIDE SOLUTIONS  STOKES-EINSTEIN RELATION  MOLECULAR-DYNAMICS  CONDUCTIVITY RELAXATION  DIELECTRIC-SPECTROSCOPY  HOMOGENEOUS NUCLEATION  ELECTROLYTE-SOLUTIONS  SUPERCOOLED WATER  LIGHT-SCATTERING  LENNARD-JONES  
Molecular dynamics simulation study of the "stay or leave" problem for two magnesium ions in gene transcription 期刊论文
PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS, 2017, 卷号: 85, 期号: 6, 页码: 1002-1007
Authors:  Wu, SG;  Wu, SG (reprint author), Sichuan Normal Univ, Coll Chem & Mat Sci, Chengdu 610066, Peoples R China.
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Molecular Dynamics Simulation  T7 Rna Polymerase  Magnesium Ion  Transcription Mechanism  Free Energy  
Mechanism of NTP Binding to the Active Site of T7 RNA Polymerase Revealed by Free-Energy Simulation 期刊论文
BIOPHYSICAL JOURNAL, 2017, 卷号: 112, 期号: 11, 页码: 2253-2260
Authors:  Wu, SG;  Li, LC;  Li, Q;  Wu, SG (reprint author), Sichuan Normal Univ, Coll Chem & Mat Sci, Chengdu, Peoples R China.;  Wu, SG (reprint author), Chinese Acad Sci, Inst Theoret Phys, State Key Lab Theoret Phys, Beijing, Peoples R China.
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Anisotropic formation mechanism and nanomechanics for the self-assembly process of cross-beta peptides 期刊论文
CHINESE PHYSICS B, 2017, 卷号: 26, 期号: 12, 页码: 128701
Authors:  Deng, L;  Zhao, YR;  Zhou, P;  Xu, H;  Wang, YT
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Steered Molecular-dynamics  Atomic-force Microscopy  Particle Mesh Ewald  Amyloid Fibrils  Free-energy  Intermolecular Forces  Monte-carlo  Nanotubes  Systems  Simulations  
Stabilities and Dynamics of Protein Folding Nuclei by Molecular Dynamics Simulation 期刊论文
COMMUNICATIONS IN THEORETICAL PHYSICS, 2017, 卷号: 68, 期号: 1, 页码: 137-148
Authors:  Song, YS;  Zhou, X;  Zheng, WM;  Wang, YT;  Wang, YT (reprint author), Univ Chinese Acad Sci, Sch Phys Sci, Beijing 100049, Peoples R China.;  Wang, YT (reprint author), Chinese Acad Sci, Inst Theoret Phys, Key Lab Theoret Phys, Beijing 100190, Peoples R China.
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Protein Folding  Molecular Dynamics Simulation  Structure Prediction  
Free Energy Calculation for Base Pair Dissociation in a DNA Duplex 期刊论文
ACTA PHYSICO-CHIMICA SINICA, 2016, 卷号: 32, 期号: 5, 页码: 1282-1288
Authors:  Wu, SG;  Feng, D;  Wu, SG (reprint author), Sichuan Normal Univ, Coll Chem & Mat Sci, Chengdu 610068, Peoples R China.;  Wu, SG (reprint author), Chinese Acad Sci, Inst Theoret Phys, State Key Lab Theoret Phys, Beijing 100190, Peoples R China.
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Potential Of Mean Force  Hydrogen Bond  Molecular Dynamics Simulation  Umbrella Sampling