Journal of Molecular Graphics and Modelling

Title Publication Date Language Citations
Adsorption behavior of hydrogen sulfide in the channels of Li-ABW zeolite: A study using density functional theoryEnglish
Covalent docking-driven virtual screening of extensive small-molecule libraries against Bruton tyrosine kinase for the identification of highly selective and potent novel therapeutic candidatesEnglish
Computational insights into the conformational transition of STING: Mechanistic, energetic considerations, and the influence of crucial mutationsEnglish
Editorial BoardEnglish
Editorial Board2024/01/01English
Tunability of electronic and thermoelectric properties of hexagonal boron nitride with carbon impurities under magnetic field: Tight binding investigation2024/03/01English
Theoretical design of transition metal-doped oxo-triarylmethyl as a disposable platform for adsorption of ibuprofen2024/01/01English
Computer-aided accurate calculation of interacted volumes for 3D isosurface point clouds of molecular electrostatic potential2024/01/01English
Molecular dynamics study on the interaction of phosphorus building gypsum /surfactant composites2024/01/01English
Multiscale modeling of nanoindentation and nanoscratching by generalized particle method2024/03/01English
In silico investigation of Komaroviquinone as a potential inhibitor of SARS-CoV-2 main protease (Mpro): Molecular docking, molecular dynamics, and QM/MM approaches2024/01/01English
Theoretical models of staurosporine and analogs uncover detailed structural information in biological solution2024/01/01English
Exploring the structural assembly of rice ADP-glucose pyrophosphorylase subunits using MD simulationEnglish
Thermal rectification in novel two-dimensional hybrid graphene/BCN sheets: A molecular dynamics simulationEnglish
Bifunctional iminophosphorane organocatalyst with additional hydrogen bonding: Calculations predict enhanced catalytic performance in a michael addition reactionEnglish
Discovering potential WRN inhibitors from natural product database through computational methodsEnglish
Flexibility of the murine prion protein and its Asp178Asn mutant investigated by molecular dynamics simulations2001/01/01English
Protein flexibility and dynamics using constraint theory2001/02/01English
Applications of the PM3 semi-empirical method to the study of triethylenediamine1997/04/01English
Publisher’s note2001/06/01English
Simulation of alternative binding modes in a structure-based QSAR study of HIV-1 protease inhibitors1997/12/01English
A novel approach to the analysis of substituent effects: quantitative description of ionization energies and gas basicity of amines1999/02/01English
(Q) SAR study on the metabolic stability of steroidal androgens2001/12/01English
Peptides quantitative structure–function relationships: an automated mutation strategy to design peptides and pseudopeptides from substitution matrices1999/10/01English
Design and implementation of a collaborative molecular graphics environment2001/06/01English
Efficient discovery of immune response targets by cyclical refinement of QSAR models of peptide binding2001/10/01English
Constructing and evaluating energy surfaces of crystalline disaccharides2000/04/01English
Crystallographic autostereograms2001/06/01English
External and internal electrostatic potentials of cholinesterase models1997/10/01English
Index2000/12/01English