Molecular Simulation covers all aspects of research related to, or of importance to, molecular modelling and simulation.Molecular Simulation brings together the most significant papers concerned with applications of simulation methods, and original contributions to the development of simulation methodology from biology, biochemistry, chemistry, engineering, materials science, medicine and physics.The aim is to provide a forum in which cross fertilization between application areas, methodologies, disciplines, as well as academic and industrial researchers can take place and new developments can be encouraged. Molecular Simulation is of interest to all researchers using or developing simulation methods based on statistical mechanics/quantum mechanics. This includes molecular dynamics (MD, AIMD), Monte Carlo, ab initio methods related to simulation, multiscale and coarse graining methods.
《分子模拟》涵盖了与分子建模和模拟有关或重要的研究的各个方面。《分子模拟》汇集了有关模拟方法应用的最重要的论文，以及来自生物学、生物化学、化学、工程学、材料科学目的是提供一个论坛，使应用领域、方法、学科以及学术和工业研究人员之间能够相互交流，并鼓励新的发展。分子模拟是所有使用或开发基于统计力学/量子力学的模拟方法的研究人员感兴趣的。这包括分子动力学（MD、AIMD）、蒙特卡罗、与模拟相关的从头计算方法、多尺度和粗粒化方法。
Removal of methylene blue dye from aqueous solutions by natural clinoptilolite and clinoptilolite modified by iron oxide nanoparticles
来源期刊：Molecular SimulationDOI：10.1080/08927022.2018.1564077
Contribution of the density-functional-based tight-binding scheme to the description of water clusters: methods, applications and extension to bulk systems
来源期刊：Molecular SimulationDOI：10.1080/08927022.2018.1554903
Recruiting monomer for dimer formation: resolving the antagonistic mechanisms of novel immune check point inhibitors against Programmed Death Ligand-1 in cancer immunotherapy
来源期刊：Molecular SimulationDOI：10.1080/08927022.2019.1593977
Molecular simulation of the preferential adsorption of CH4 and CO2 in middle-rank coal
来源期刊：Molecular SimulationDOI：10.1080/08927022.2018.1521968
Molecular dynamics simulations of ion separation in nano-channel water flows using an electric field
来源期刊：Molecular SimulationDOI：10.1080/08927022.2019.1637520
The composition effect for the thermal properties of PdnAg(42-n)Pt13 ternary nanoalloys: a molecular dynamics study
来源期刊：Molecular SimulationDOI：10.1080/08927022.2019.1627347
Prediction on elastic properties of Nb-doped Ni systems
来源期刊：Molecular SimulationDOI：10.1080/08927022.2019.1614177
Ice adhesion mechanism on lubricant-impregnated surfaces using molecular dynamics simulations
来源期刊：Molecular SimulationDOI：10.1080/08927022.2018.1513649
Screening for potential energetic C–N cages with high energy and good stability: a theoretical comparative study
来源期刊：Molecular SimulationDOI：10.1080/08927022.2018.1540870
Predicting CO2 adsorption and reactivity on transition metal surfaces using popular density functional theory methods
来源期刊：Molecular SimulationDOI：10.1080/08927022.2019.1632448
Intrinsically disordered regions mediate macromolecular assembly of the Slit diaphragm proteins associated with Nephrotic syndrome
来源期刊：Molecular SimulationDOI：10.1080/08927022.2019.1570508
Evaluation of the combination mode and features of p38 MAPK inhibitors: construction of different pharmacophore models and molecular docking
来源期刊：Molecular SimulationDOI：10.1080/08927022.2019.1606426
The role of chromium and nickel on the thermal and mechanical properties of FeNiCr austenitic stainless steels under high pressure and temperature: a molecular dynamics study
来源期刊：Molecular SimulationDOI：10.1080/08927022.2019.1578357
GAFF-IC: realistic viscosities for isocyanate molecules with a GAFF-based force field
来源期刊：Molecular SimulationDOI：10.1080/08927022.2018.1554902
3D-QSAR and molecular recognition of Klebsiella pneumoniae NDM-1 inhibitors
来源期刊：Molecular SimulationDOI：10.1080/08927022.2019.1579327
Ionic diffusion and proton transfer of MgCl2 and CaCl2 aqueous solutions: an ab initio study under electric field
来源期刊：Molecular SimulationDOI：10.1080/08927022.2018.1513650
Effect of nanostructure on wettability on copper surface: a molecular dynamic study
来源期刊：Molecular SimulationDOI：10.1080/08927022.2018.1526378
Modelling water with simple Mercedes-Benz models
来源期刊：Molecular SimulationDOI：10.1080/08927022.2018.1502430
Amino acid modified carbon nanotubes with optimal pore size for chiral separation
来源期刊：Molecular SimulationDOI：10.1080/08927022.2019.1630737
Energetics, kinetics and dynamics of self-interstitial clusters in bcc tungsten
来源期刊：Molecular SimulationDOI：10.1080/08927022.2019.1578356
MD Simulations and first principles to evaluate the role of binary Fe–V alloys layer on the radiation resistance in the alpha-iron
来源期刊：Molecular SimulationDOI：10.1080/08927022.2018.1547822
Molecular dynamics study of polyethylene chain non-isothermal crystallisation: effects of chain length and branch structure
来源期刊：Molecular SimulationDOI：10.1080/08927022.2019.1587759
Barrier potentials, molecular structure, force filed calculations and quantum chemical studies of some bipyridine di-carboxylic acids using the experimental and theoretical using (DFT, IVP) approach
来源期刊：Molecular SimulationDOI：10.1080/08927022.2019.1634807
The integrated DL_POLY/DL_FIELD/DL_ANALYSER software platform for molecular dynamics simulations for exploration of the synthonic interactions in saturated benzoic acid/hexane solutions
来源期刊：Molecular SimulationDOI：10.1080/08927022.2018.1560441
Systematic Design-of-Experiments, factorial-design approaches for tuning simple empirical water models
来源期刊：Molecular SimulationDOI：10.1080/08927022.2019.1626987
Generalised local bond order parameter analysis: application to colloidal particles with dendritic polymer brushes
来源期刊：Molecular SimulationDOI：10.1080/08927022.2019.1582774
Solvent-assisted excited state proton transfer and photoacidity of 2-hydroxypyridine. A nonadiabatic dynamics study
来源期刊：Molecular SimulationDOI：10.1080/08927022.2018.1547821
Insight into the inhibition mechanism and structure–activity relationship of 2,6-dipicolinic acid and its analogue to New Delhi metallo-β-lactamase-1
来源期刊：Molecular SimulationDOI：10.1080/08927022.2018.1559311
Theoretical study on the stability, electronic, mechanical, vibrational and thermodynamic properties of rare-earth intermetallic compound Rh3Ce
来源期刊：Molecular SimulationDOI：10.1080/08927022.2018.1526379
Interrelationship between water film thicknesses and contact angles and a model for CO2 adhesion
来源期刊：Molecular SimulationDOI：10.1080/08927022.2019.1606427
Effect of divergence angle of ejector nozzle on aerosolisation of powdered nanoparticles
来源期刊：Molecular SimulationDOI：10.1080/08927022.2018.1564076
Atomistic modelling of interface structure and deformation mechanisms in the Al/GaN multilayer under compression
来源期刊：Molecular SimulationDOI：10.1080/08927022.2019.1610952
Influence of increasing D/A ratio on geometric and electronic properties of D–A-type copolymers
来源期刊：Molecular SimulationDOI：10.1080/08927022.2019.1582772
Excited state intermolecular hydrogen bond’s effect on the luminescent behaviour of the 2D covalent organic framework (PPy-COF): A TDDFT insight
来源期刊：Molecular SimulationDOI：10.1080/08927022.2019.1614178
Structural and electronic properties of chemically modified fullerenes
来源期刊：Molecular SimulationDOI：10.1080/08927022.2019.1572892
Molecular simulation of hydrogen storage and transport in cellulose
来源期刊：Molecular SimulationDOI：10.1080/08927022.2019.1593975
Molecular dynamics study on perfect and defective graphene/calcium-silicate-hydrate composites under tensile loading
来源期刊：Molecular SimulationDOI：10.1080/08927022.2019.1632449
Simulation of RBC dynamics using combined low dimension, immersed boundary and lattice Boltzmann methods
来源期刊：Molecular SimulationDOI：10.1080/08927022.2019.1643018
Synthesis and characterisation of bis(2 methyl-8-hydroxyquinoline) zinc nanoparticles for organic light emitting diode applications
来源期刊：Molecular SimulationDOI：10.1080/08927022.2019.1594418
Restriction of grain growth of nano-crystalline Ni-Zr alloy by Zr atoms segregated at grain boundary under high temperature intermittent stressing
来源期刊：Molecular SimulationDOI：10.1080/08927022.2019.1659506
Molecular mechanics and quantum chemical calculations unveil the combating effect of baicalein on human islet amyloid polypeptide aggregates
来源期刊：Molecular SimulationDOI：10.1080/08927022.2019.1660778
Docking analysis provide structural insights to design novel ligands that target PKM2 and HDC8 with potential use for cancer therapy
来源期刊：Molecular SimulationDOI：10.1080/08927022.2019.1579326
From a computational point of view: deciphering the molecular synergism between oxidative stress-induced lipid peroxidation products and metabolic dysfunctionality of human liver mitochondrial aldehyde dehydrogenase-2
来源期刊：Molecular SimulationDOI：10.1080/08927022.2019.1578355
Cyclopeptides design as blockers against HCV p7 channel in silico
来源期刊：Molecular SimulationDOI：10.1080/08927022.2019.1641604
Methane hydrate clathrates: effects in the simulation of melting arising from the assumption of simple combining rules in interatomic potentials
来源期刊：Molecular SimulationDOI：10.1080/08927022.2019.1572139
Reactive molecular dynamics simulations of an excess proton in polyethylene glycol-water solutions*
来源期刊：Molecular SimulationDOI：10.1080/08927022.2018.1557328
Computation of temperature-dependent dissociation rates of metastable protein–ligand complexes
来源期刊：Molecular SimulationDOI：10.1080/08927022.2019.1610949
Element proportion effect on internal stress from interfaces and other microstructural components in Cu–Pb alloys
来源期刊：Molecular SimulationDOI：10.1080/08927022.2019.1602868
Dynamic injection behaviour of carbon monoxide nano-jets: analysis based on molecular dynamics simulation
来源期刊：Molecular SimulationDOI：10.1080/08927022.2019.1602869
First principles study of the electronic structure and optical properties of chrysene under pressure
来源期刊：Molecular SimulationDOI：10.1080/08927022.2018.1547819
