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Journal of Molecular Modeling|February 24, 2006
Structures of inclusion complexes of halogenbenzoic acids and alpha-cyclodextrin based on AM1 calculationsMartin Pumera, Lubomír RulísekJournal of Molecular Modeling|March 17, 2006
Free-energy force-field three-dimensional quantitative structure-activity relationship analysis of a set of p38-mitogen activated protein kinase inhibitorsNelilma Correia Romeiro, Magaly Girão Albuquerque, Ricardo Bicca de Alencastro, et al.Journal of Molecular Modeling|February 9, 2006
Lanthanide complex coordination polyhedron geometry prediction accuracies of ab initio effective core potential calculationsRicardo O Freire, Gerd B Rocha, Alfredo M SimasJournal of Molecular Modeling|January 18, 2006
Calculation of polyamides melting point by quantum-chemical method and BP artificial neural networksJinwei Gao, Xueye Wang, Xinliang Yu, et al.Journal of Molecular Modeling|January 13, 2006
Prediction of polyamide properties using quantum-chemical methods and BP artificial neural networksJinwei Gao, Xueye Wang, Xiaobing Li, et al.Journal of Molecular Modeling|May 21, 2008
Structural evidence for lack of inhibition of fish goose-type lysozymes by a bacterial inhibitor of lysozymePeter Kyomuhendo, Inge W Nilsen, Bjørn Olav Brandsdal, et al.Journal of Molecular Modeling|April 23, 2008
Optimization of cutting schemes for the evaluation of molecular electrostatic potentials in proteins via Moving-Domain QM/MMLochana C Menikarachchi, José A GascónJournal of Molecular Modeling|May 13, 2008
Regulatory phosphorylation of cyclin-dependent kinase 2: insights from molecular dynamics simulationsIveta Bártová, Jaroslav Koca, Michal OtyepkaJournal of Molecular Modeling|April 2, 2025
Excited-state proton transfer in the rare isoguanine-isocytosine base pair in water solutionTsvetina D Cherneva, Mina M Todorova, Rumyana I Bakalska, et al.Journal of Molecular Modeling|April 2, 2025
Effect of fabrication process parameters and graphene reinforcement on mechanical behaviour of additively manufactured AlSi10Mg alloy: A molecular dynamics simulation studySunita K Srivastava, N Rajesh MathivananPageof 697