Journal of Molecular Graphics and Modelling

Title Publication Date Language Citations
A method for including protein flexibility in protein-ligand docking: improving tools for database mining and virtual screening2000/06/01English
Molecular dynamics simulations of α-d-manp-(1→3)-β-d-glcp-ome in methanol and in dimethyl sulfoxide solutions2001/06/01English
Computational modelling and optimization studies of electropentamer for molecular imprinting of DJ-12024/05/01English
Interaction analysis of SARS-CoV-2 omicron BA1 and BA2 of RBD with fifty monoclonal antibodies: Molecular dynamics approach2024/05/01English
Computer simulation of the structural properties of fatty-acid modified PAMAM dendrimers at pH 5 and 72023/11/01English
Molecular dynamics simulations identify the topological weak spots of a protease CN2S8A2023/11/01English
Identification of novel compounds against Acinetobacter baumannii 3-oxoacyl-[acyl-carrier-protein] synthase I (FabB) via comprehensive structure-based computational approaches2023/11/01English
Compression-induced hexa-to-tetra phase transition of confined germanene2023/11/01English
Theoretical study on efficient HF gas sensing by functionalized, decorated, and doped nanocone strategy2023/11/01English
Ab initio and comparative 3D modeling of FAM222A-encoded protein and target-driven-based virtual screening for the identification of novel therapeutics against Alzheimer's disease2023/12/01English
First-principles investigations for the electronic and transport properties of zigzag SiC nanoribbons with Fluorine passivation/adsorption2023/05/01English
The regulation of the withstand voltage performance of ZnO/GaN vertical heterostructures using external electric field and vacancy defects2023/05/01English
Enhanced hydrogen storage performance of Li and Co functionalized h-GaN nanosheets: DFT study2023/05/01English
Editorial Board2023/03/01English
ProtTrans and multi-window scanning convolutional neural networks for the prediction of protein-peptide interaction sitesEnglish
Effect of quercetin on the protein-substrate interactions in SIRT6: Insight from MD simulationsEnglish
Atomistic study of CoCrCuFeNi high entropy alloy nanoparticles: Role of chemical complexityEnglish
Temperature effects and molecular insights towards the optimization of polyvinyl alcohol as adsorbent of organic pollutants from aqueous solutionEnglish
Mechanistic studies of adsorption and ion exchange of Si(OH)4 molecules on the surface of scoroditesEnglish
Removal of heavy metal ions from wastewater using two-dimensional transition metal carbidesEnglish
Molecular dynamics simulation study of sodium ion structure & dynamics in water in ionic liquids electrolytes using 1-butyl-3-methyl imidazolium tetrafluoroborate and 1-butyl-3-methyl imidazolium hexafluorophosphateEnglish
Construction of a 3D model of oligopeptidase B, a potential processing enzyme in prokaryotes2000/02/01English
Modeling glasses using the reverse Monte Carlo algorithm: addition of nuclear magnetic resonance and expanded coordination number constraints1999/10/01English
Editorial Board2024/05/01English
Molecular dynamics study of the corrosion protection improvement of superhydrophobic dodecyltrimethoxysilane film on mild steel2024/01/01English
The influence of the hydrogen-bond network on the structure and dynamics of the RAPRKKG heptapeptide and its mutants2023/12/01English
Theoretical insights and implications of pH-dependent drug delivery systems using silica and carbon nanotube2023/12/01English
Ensemble-based virtual screening of African natural products to target human thymidylate synthase2023/12/01English
Stability improvement of UV-filter between methoxy cinnamic acid derivatives and cyclodextrins inclusion complexes based on DFT and TD-DFT investigations2023/12/01English
Investigating the ibrutinib resistance mechanism of L528W mutation on Brutonʼs tyrosine kinase via molecular dynamics simulations2024/01/01English