Biblio
Found 10 results
Filters: Keyword is computational biology [Clear All Filters]
Molecular dynamics analysis of the structural properties of the transglutaminases of Kutzneria albida and Streptomyces mobaraensis. Computational and Structural Biotechnology Journal. 20:3924-3934.
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2022. In silico identification and crystal structure validation of caspase-3 inhibitors without a P1 aspartic acid moiety. Acta Crystallographica Section F Structural Biology and Crystallization Communications. 67(Pt 8):842-850.
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2011. Kinase selectivity potential for inhibitors targeting the ATP binding site: A network analysis. Bioinformatics. 26(2):198-204.
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2010. Quantum mechanical methods for drug design. Current Topics in Medicinal Chemistry. 10(1):33-45.
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2010. CHARMM: The biomolecular simulation program. Journal of Computational Chemistry. 30(10):1545-1614.
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2009. ETNA: Equilibrium transitions network and Arrhenius equation for extracting folding kinetics from REMD simulations. The Journal of Physical Chemistry B. 113(10):3218-3226.
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2009. Structure-based optimization of potent and selective inhibitors of the tyrosine kinase erythropoietin producing human hepatocellular carcinoma receptor B4 (EphB4). Journal of Medicinal Chemistry. 52(20):6433-6446.
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2009. Computational analysis of the S. cerevisiae proteome reveals the function and cellular localization of the least and most amyloidogenic proteins. Proteins: Structure, Function, and Bioinformatics. 68(1):273-278.
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2007. Network and graph analyses of folding free energy surfaces. Current Opinion in Structural Biology. 16(1):71-78.
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2006. Performance characterization of a molecular dynamics code on PC clusters: Is there any easy parallelism in CHARMM? Parallel and Distributed Processing Symposium, Proceedings International (IPDPS 2002).
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2002.