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Journal of Molecular Graphics & Modelling|October 21, 2017
Computational study to understand the energy transfer pathways within amicyaninRamachandran GnanasekaranJournal of Molecular Graphics & Modelling|October 22, 2017
An effective HIV-1 integrase inhibitor screening platform: Rationality validation of drug screening, conformational mobility and molecular recognition analysis for PFV integrase complex with viral DNAWenyi Du, Ke Zuo, Xin Sun, et al.Journal of Molecular Graphics & Modelling|October 23, 2017
New generation of docking programs: Supercomputer validation of force fields and quantum-chemical methods for dockingAlexey V Sulimov, Danil C Kutov, Ekaterina V Katkova, et al.Journal of Molecular Graphics & Modelling|October 24, 2017
Visualizing spatially decomposed intermolecular correlations in the infrared spectra of aprotic liquidsMaciej ŚmiechowskiJournal of Molecular Graphics & Modelling|July 20, 2022
Adsorption and diffusion of the H2/CO2/CO/MeOH/EtOH mixture into the ZIF-7 using molecular simulationZahra Keyvanloo, Ali Nakhaei Pour, Fateme MoosaviJournal of Molecular Graphics & Modelling|July 25, 2022
Quantum chemical hydrogenolysis strategy for elimination of heteroatoms in biomass homologous organic compounds based on oxolane and thiolaneSimplice Koudjina, Wilfried G Kanhounnon, Gaston A Kpotin, et al.Journal of Molecular Graphics & Modelling|June 25, 2018
The DFT study of Si-doped Pd6Si clusters for selective acetylene hydrogenation reactionYu Zhao, Mingyuan Zhu, Lihua KangJournal of Molecular Graphics & Modelling|June 25, 2018
L-Captopril and its derivatives as potential inhibitors of microbial enzyme DapE: A combined approach of drug repurposing and similarity screeningDebodyuti Dutta, Sabyashachi MishraJournal of Molecular Graphics & Modelling|June 23, 2018
Shape complementarity at protein interfaces via global docking optimisationGareth WilliamsJournal of Molecular Graphics & Modelling|September 12, 2018
Understanding the role of glucose regulated protein 170 (GRP170) as a nucleotide exchange factor through molecular simulationsPiyusha P Pagare, Huiqun Wang, Xiang-Yang Wang, et al.Pageof 408