Collection
6th conference on Modeling & Design of Molecular Materials in Kudowa Zdrój (MDMM 2014)
Guest edited by W. Andrzej Sokalski
Editors
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W. Andrzej Sokalski
W. Andrzej Sokalski - Professor of computational chemistry at Wrocław University of Science & Technology developing methods for drug and biocatalyst design like static and dynamic catalytic fields, cumulative atomic multipole moments, hybrid variational-perturbational theory. Authored 140 papers cited over 2400 times. Visiting scientist at the Johns Hopkins University, Roswell Park Cancer Institute, Curie University Paris VI, Jackson State University, Kyoto University. Established first MSc programs in computational chemistry and bioinformatics, organized 8 conferences Modeling & Design of Molecular Materials.
Articles (16 in this collection)
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Molecular dynamics study of the inhibitory effects of ChEMBL474807 on the enzymes GSK-3β and CDK-2
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A QM-MD simulation approach to the analysis of FRET processes in (bio)molecular systems. A case study: complexes of E. coli purine nucleoside phosphorylase and its mutants with formycin A
Authors (first, second and last of 9)
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Studies of conformational changes of an arginine-binding protein from Thermotoga maritima in the presence and absence of ligand via molecular dynamics simulations with the coarse-grained UNRES force field
Authors (first, second and last of 6)
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On the origin of surface imposed anisotropic growth of salicylic and acetylsalicylic acids crystals during droplet evaporation
Authors (first, second and last of 5)
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Stochastic and empirical models of the absolute asymmetric synthesis by the Soai-autocatalysis
Authors (first, second and last of 5)
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Modeling the antiferromagnetic MnIIMnII system within the protein phosphatase-5 catalytic site
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