The Journal of Molecular Graphics and Modelling is devoted to the publication of papers on the uses of computers in theoretical investigations of molecular structure, function, interaction, and design. The scope of the journal includes all aspects of molecular modeling and computational chemistry, including, for instance, the study of molecular shape and properties, molecular simulations, protein and polymer engineering, drug design, materials design, structure-activity and structure-property relationships, database mining, and compound library design.As a primary research journal, JMGM seeks to bring new knowledge to the attention of our readers. As such, submissions to the journal need to not only report results, but must draw conclusions and explore implications of the work presented. Authors are strongly encouraged to bear this in mind when preparing manuscripts. Routine applications of standard modelling approaches, providing only very limited new scientific insight, will not meet our criteria for publication. Reproducibility of reported calculations is an important issue. Wherever possible, we urge authors to enhance their papers with Supplementary Data, for example, in QSAR studies machine-readable versions of molecular datasets or in the development of new force-field parameters versions of the topology and force field parameter files. Routine applications of existing methods that do not lead to genuinely new insight will not be considered.
《分子图形与建模杂志》致力于发表关于计算机在分子结构、功能、相互作用和设计的理论研究中的应用的论文。该期刊涵盖了分子建模和计算化学的各个方面，包括分子形状和性质的研究、分子模拟、蛋白质和聚合物工程、药物设计、材料设计、结构-活性和结构-性质关系、数据库挖掘和化合物库设计等。作为主要的研究期刊， JMGM致力于将新知识引入读者的注意力。因此，向期刊投稿不仅需要报告结果，而且必须得出结论并探讨所提出工作的影响。强烈建议作者在准备手稿时牢记这一点。标准建模方法的常规应用仅提供非常有限的新科学见解，不符合我们的出版标准。报告计算的重现性是一个重要问题。只要有可能，我们敦促作者用补充数据来增强他们的论文，例如，在QSAR研究中，分子数据集的机器可读版本，或在拓扑和力场参数文件的新力场参数版本的开发中。不考虑常规应用现有方法而不产生真正新的见解。
A systematic study of the effects of thionation in naphthalene dimide derivatives to tune their nonlinear optical properties.
来源期刊：Journal of molecular graphics & modellingDOI：10.1016/j.jmgm.2018.11.010
Explaining the interactions between metaldehyde and acidic surface groups of activated carbon under different pH conditions.
来源期刊：Journal of molecular graphics & modellingDOI：10.1016/j.jmgm.2019.04.006
Theoretical study of the 1,3-DC reaction between fluorinated alkynes and azides: Reactivity indices, transition structures, IGM and ELF analysis.
来源期刊：Journal of molecular graphics & modellingDOI：10.1016/j.jmgm.2019.107458
Molecular simulation of the structure of folate and antifolates at physiological conditions.
来源期刊：Journal of molecular graphics & modellingDOI：10.1016/j.jmgm.2018.11.018
The mechanistic role of active site residues in non-stereo haloacid dehalogenase E (DehE).
来源期刊：Journal of molecular graphics & modellingDOI：10.1016/j.jmgm.2019.05.003
A new insight on the molecular mechanism of the reaction between (Z)-C,N-diphenylnitrone and 1,2-bismethylene-3,3,4,4,5,5-hexamethylcyclopentane.
来源期刊：Journal of molecular graphics & modellingDOI：10.1016/j.jmgm.2019.107461
Molecular dynamics investigation on the Asciminib resistance mechanism of I502L and V468F mutations in BCR-ABL.
来源期刊：Journal of molecular graphics & modellingDOI：10.1016/j.jmgm.2019.03.018
Interactions of graphene derivatives with glutamate-neurotransmitter: A parallel first principles - Docking investigation.
来源期刊：Journal of molecular graphics & modellingDOI：10.1016/j.jmgm.2019.01.007
Ultrasonic waves effect on S-shaped β-amyloids conformational dynamics by non-equilibrium molecular dynamics.
来源期刊：Journal of molecular graphics & modellingDOI：10.1016/j.jmgm.2019.107518
DFT study of charge-controlled mechanism of water molecule dissociation on vacancy defected boron nitride nanosheets.
来源期刊：Journal of molecular graphics & modellingDOI：10.1016/j.jmgm.2019.107448
Structural insights into the camel milk lactoperoxidase: Homology modeling and molecular dynamics simulation studies.
来源期刊：Journal of molecular graphics & modellingDOI：10.1016/j.jmgm.2018.10.008
Molecular dynamics of carbon nanohorns and their complexes with cisplatin in aqueous solution.
来源期刊：Journal of molecular graphics & modellingDOI：10.1016/j.jmgm.2019.03.015
Fe@(Au/Ag)n (n=1,12,54) core-shell nanoparticles as effective drug delivery vehicles for anti-cancer drugs: The computational study.
来源期刊：Journal of molecular graphics & modellingDOI：10.1016/j.jmgm.2019.03.020
Photo-tunable linear and nonlinear optical response of cyclophanediene-dihydropyrene photoswitches.
来源期刊：Journal of molecular graphics & modellingDOI：10.1016/j.jmgm.2019.01.019
Theoretical study of H-atom abstraction reactions from CH3CH2OCH2CH3, CHF2CF2OCH2CF3 and CF3CH2OCH3 by NO3 radical & subsequent degradation.
来源期刊：Journal of molecular graphics & modellingDOI：10.1016/j.jmgm.2019.107453
Carbon dioxide adsorption on a modified zeolite with sodium dodecyl sulfate surfactants: A molecular dynamics study.
来源期刊：Journal of molecular graphics & modellingDOI：10.1016/j.jmgm.2019.08.003
A molecular modelling study of the effects of pivalate ligand substitutions on the magnetic properties of chromium-wheels host complexes.
来源期刊：Journal of molecular graphics & modellingDOI：10.1016/j.jmgm.2018.11.005
On the relationship between docking scores and protein conformational changes in HIV-1 protease.
来源期刊：Journal of molecular graphics & modellingDOI：10.1016/j.jmgm.2019.06.011
The role of LasR active site amino acids in the interaction with the Acyl Homoserine Lactones (AHLs) analogues: A computational study.
来源期刊：Journal of molecular graphics & modellingDOI：10.1016/j.jmgm.2018.10.014
The mechanisms of gallium-catalysed skeletal rearrangement of 1,6-enynes - Insights from quantum mechanical computations.
来源期刊：Journal of molecular graphics & modellingDOI：10.1016/j.jmgm.2019.107476
Mechanism and enantioselectivity of the asymmetric [3+2]-annulation between N-methylindole and enoldiazoacetamide catalyzed by prolinate-coordinated dirhodium: A theoretical study.
来源期刊：Journal of molecular graphics & modellingDOI：10.1016/j.jmgm.2019.107489
Complexation of peptide epitopes with G4-PAMAM dendrimer through ligand diffusion molecular dynamic simulations.
来源期刊：Journal of molecular graphics & modellingDOI：10.1016/j.jmgm.2019.107514
Effect of SiC nano-size fillers on the aging resistance of XLPE insulation: A first-principles study.
来源期刊：Journal of molecular graphics & modellingDOI：10.1016/J.JMGM.2019.107438
Understanding of the molecular mechanism of the phenylsulfenic acid elimination from nitroalkyl systems.
来源期刊：Journal of molecular graphics & modellingDOI：10.1016/j.jmgm.2019.03.007
Structure based virtual screening of natural products to disrupt the structural integrity of TRAF6 C-terminal domain homotrimer.
来源期刊：Journal of molecular graphics & modellingDOI：10.1016/j.jmgm.2019.08.005
Effects of hydrophobic and hydrogen-bond interactions on the binding affinity of antifreeze proteins to specific ice planes.
来源期刊：Journal of molecular graphics & modellingDOI：10.1016/j.jmgm.2018.11.006
First-principles study of structures, electronic and elastic properties of LaNi5-xFex(x: 0.25-1.25).
来源期刊：Journal of molecular graphics & modellingDOI：10.1016/j.jmgm.2019.04.014
Acetyl-11-keto-β-boswellic acid derivatives effects on 5-lipoxygenase: In silico viewpoint.
来源期刊：Journal of molecular graphics & modellingDOI：10.1016/j.jmgm.2019.107464
Modeling of atomic-molecular structures by contiguous filling of space with Frank-Kasper atomic domains.
来源期刊：Journal of molecular graphics & modellingDOI：10.1016/j.jmgm.2019.03.004
Regioselectivity in nonsymmetric methyl pentyl Pillar[5]arene bound to non-symmetric axles.
来源期刊：Journal of molecular graphics & modellingDOI：10.1016/j.jmgm.2019.107460
A reaction pathway to compound 0 intermediates in oxy-myoglobin through interactions with hydrogen sulfide and His64.
来源期刊：Journal of molecular graphics & modellingDOI：10.1016/j.jmgm.2019.107465
Molecular modelling studies on ɑ7 nicotinic receptor allosteric modulators yields novel filter-based virtual screening protocol.
来源期刊：Journal of molecular graphics & modellingDOI：10.1016/j.jmgm.2019.07.001
Efficient construction of a diverse conformational library for amyloid-β as an intrinsically disordered protein.
来源期刊：Journal of molecular graphics & modellingDOI：10.1016/j.jmgm.2019.01.009
A DFT study on reaction force approach of ammonia catalysed amide bond formation reaction between ammonia and formic acid.
来源期刊：Journal of molecular graphics & modellingDOI：10.1016/j.jmgm.2019.107478
The substituent effects on the [3+2] cycloaddition of nitrile oxides generated by photooxidation of arylazides to acetonitrile.
来源期刊：Journal of molecular graphics & modellingDOI：10.1016/j.jmgm.2019.107491
Parallel cascade selection molecular dynamics to screen for protein complexes generated by rigid docking.
来源期刊：Journal of molecular graphics & modellingDOI：10.1016/j.jmgm.2019.07.007
