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Journal of Molecular Graphics & Modelling|May 27, 2014
Using thermodynamic integration MD simulation to compute relative protein-ligand binding free energy of a GSK3β kinase inhibitor and its analogsHsing-Chou Lee, Wen-Chi Hsu, An-Lun Liu, et al.Journal of Molecular Graphics & Modelling|June 24, 2014
Constrained geometric simulation of the nicotinic acetylcholine receptorWilliam J Belfield, Daniel J Cole, Ian L Martin, et al.Journal of Molecular Graphics & Modelling|June 24, 2014
Homology modelling, docking, pharmacophore and site directed mutagenesis analysis to identify the critical amino acid residue of PknI from Mycobacterium tuberculosisSrinivasan Kandasamy, Sameer Hassan, Radha Gopalaswamy, et al.Journal of Molecular Graphics & Modelling|March 29, 2021
Virtual screening-based identification of novel fatty acid synthase inhibitor and evaluation of its antiproliferative activity in breast cancer cellsA Amrutha Nisthul, P R Archana, Ruby John Anto, et al.Journal of Molecular Graphics & Modelling|July 13, 2020
Aluminium nanoparticle modelling coupled with molecular dynamic simulation method to compare the effect of annealing rates on diethyl ether coating and oxidation behavioursRuochen Sun, Pingan Liu, Hui Qi, et al.Journal of Molecular Graphics & Modelling|July 15, 2020
Theoretical insights into oxygen reduction reaction catalyzed by phosphorus-doped divacancy C3N nanosheetN Mohammadi-Rad, J J Sardroodi, M D EsrafiliJournal of Molecular Graphics & Modelling|July 15, 2020
A comprehensive computational study and simulation of innovative zwitterionic materials for enhanced poly (vinylidene fluoride) membrane hydrophilicityMahboobeh Maghami, Amira AbdelrasoulJournal of Molecular Graphics & Modelling|July 15, 2020
Theoretical and experimental investigation on decomposition mechanism of eco-friendly insulation gas HFO1234zeEJingrui Wang, Qingmin Li, Heng Liu, et al.Journal of Molecular Graphics & Modelling|August 9, 2020
Investigation on adsorption features of nitroglycerin on novel red tricycle arsenene nanosheet - A first-principles studyJ Princy Maria, V Nagarajan, R ChandiramouliJournal of Molecular Graphics & Modelling|August 18, 2020
In silico methods predict new blood-brain barrier permeable structure for the inhibition of kynurenine 3-monooxygenaseYılmaz Özkılıç, Nurcan Ş TüzünPageof 408