molecular dynamics simulations Recently Published Documents

Tensile mechanical properties of CoCrFeNiTiAl high entropy alloy via molecular dynamics simulations

Intermetallics ◽

10.1016/j.intermet.2021.107444 ◽

2022 ◽

Vol 142 ◽

pp. 107444

Author(s):

Zhi Hui Sun ◽

Jie Zhang ◽

Gao Xin Xin ◽

Lu Xie ◽

Li Chun Yang ◽

...

Keyword(s):

Mechanical Properties ◽

Molecular Dynamics ◽

High Entropy Alloy ◽

High Entropy ◽

Structure of sodium silicate water glass—X-ray scattering experiments and force-field molecular dynamics simulations

Journal of Non-Crystalline Solids ◽

10.1016/j.jnoncrysol.2021.121370 ◽

2022 ◽

Vol 579 ◽

pp. 121370

Author(s):

Fumiya Noritake ◽

Tomoko Sato ◽

Akane Yamamoto ◽

Daisuke Wakabayashi ◽

Satoru Urakawa ◽

...

Keyword(s):

Molecular Dynamics ◽

Force Field ◽

Sodium Silicate ◽

Water Glass ◽

X Ray ◽

X Ray Scattering ◽

Dynamics Simulations ◽

Ray Scattering

Quantum and classical molecular dynamics simulations of shocked polyurea and polyurethane

Computational Materials Science ◽

10.1016/j.commatsci.2021.111166 ◽

2022 ◽

Vol 203 ◽

pp. 111166

Author(s):

M.A.N. Dewapriya ◽

R.E. Miller

Keyword(s):

Molecular Dynamics ◽

Classical Molecular Dynamics ◽

Interpretable artificial intelligence and exascale molecular dynamics simulations to reveal kinetics: Applications to Alzheimer's disease

Current Opinion in Structural Biology ◽

10.1016/j.sbi.2021.09.001 ◽

2022 ◽

Vol 72 ◽

pp. 103-113

Author(s):

William Martin ◽

Gloria Sheynkman ◽

Felice C. Lightstone ◽

Ruth Nussinov ◽

Feixiong Cheng

Keyword(s):

Artificial Intelligence ◽

Alzheimer’S Disease ◽

Alzheimer's Disease ◽

Molecular Dynamics ◽

Insight of displacement cascade evolution in gallium arsenide through molecular dynamics simulations

Computational Materials Science ◽

10.1016/j.commatsci.2021.111016 ◽

2022 ◽

Vol 202 ◽

pp. 111016

Author(s):

Shang Tian ◽

Chaohui He ◽

Huan He ◽

Wenlong Liao ◽

Yurong Bai ◽

...

Keyword(s):

Molecular Dynamics ◽

Gallium Arsenide ◽

Displacement Cascade ◽

Structural features and rare earth ion clustering behavior in lanthanum phosphate and aluminophosphate glasses from molecular dynamics simulations

Journal of Non-Crystalline Solids ◽

10.1016/j.jnoncrysol.2021.121330 ◽

2022 ◽

Vol 578 ◽

pp. 121330

Author(s):

Manzila Islam Tuheen ◽

Jincheng Du

Keyword(s):

Molecular Dynamics ◽

Rare Earth ◽

Structural Features ◽

Rare Earth Ion ◽

Lanthanum Phosphate ◽

Dynamics Simulations ◽

Aluminophosphate Glasses ◽

Clustering Behavior

Molecular dynamics simulations of ionic liquid/poly(vinylidene fluoride) systems: Ion transport with different anions

Solid State Ionics ◽

10.1016/j.ssi.2021.115798 ◽

2022 ◽

Vol 375 ◽

pp. 115798

Author(s):

Minghe Qu ◽

Shenshen Li ◽

Jian Chen ◽

Yunqin Xiao ◽

Jijun Xiao

Keyword(s):

Molecular Dynamics ◽

Ionic Liquid ◽

Ion Transport ◽

Vinylidene Fluoride ◽

Poly Vinylidene Fluoride ◽

Short to medium range order and atomic dynamic property within the surface of nanoscale metallic glasses revealed by molecular dynamics simulations

Journal of Non-Crystalline Solids ◽

10.1016/j.jnoncrysol.2021.121348 ◽

2022 ◽

Vol 578 ◽

pp. 121348

Author(s):

Gongji Yang ◽

Longfei Liu ◽

Jiaojiao Yi ◽

Lingti Kong ◽

Jinfu Li

Keyword(s):

Molecular Dynamics ◽

Dynamic Property ◽

Metallic Glasses ◽

Range Order ◽

Medium Range Order ◽

Atomic Dynamic ◽

Medium Range ◽

Molecular dynamics simulations, docking and MMGBSA studies of newly designed peptide-conjugated glucosyloxy stilbene derivatives with tumor cell receptors

Molecular Diversity ◽

10.1007/s11030-021-10354-9 ◽

2022 ◽

Author(s):

Mia I. Rico ◽

Charlotta G. Lebedenko ◽

Saige M. Mitchell ◽

Ipsita A. Banerjee

Keyword(s):

Molecular Dynamics ◽

Tumor Cell ◽

Cell Receptors ◽

Stilbene Derivatives ◽