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Journal of Computer-Aided Molecular Design|June 18, 2017
Multiple receptor-ligand based pharmacophore modeling and molecular docking to screen the selective inhibitors of matrix metalloproteinase-9 from natural productsQi Gao, Yijun Wang, Jiaying Hou, et al.Journal of Computer-Aided Molecular Design|June 19, 2017
ExcelAutomat: a tool for systematic processing of files as applied to quantum chemical calculationsJalal Z A Laloo, Nassirah Laloo, Lydia Rhyman, et al.Journal of Computer-Aided Molecular Design|April 1, 1987
A unique geometry of the active site of angiotensin-converting enzyme consistent with structure-activity studiesD Mayer, C B Naylor, I Motoc, et al.Journal of Computer-Aided Molecular Design|July 8, 2018
Demystifying the pH dependent conformational changes of human heparanase pertaining to structure-function relationships: an in silico approachHemavathy Nagarajan, Umashankar VetrivelJournal of Computer-Aided Molecular Design|November 4, 2005
Protein structure prediction by tempering spatial constraintsDominik Gront, Andrzej Kolinski, Ulrich H E HansmannJournal of Computer-Aided Molecular Design|November 4, 2005
Surrogate data--a secure way to share corporate dataIgor V Tetko, Ruben Abagyan, Tudor I OpreaJournal of Computer-Aided Molecular Design|November 4, 2005
Secure analysis of distributed chemical databases without data integrationAlan F Karr, Jun Feng, Xiaodong Lin, et al.Journal of Computer-Aided Molecular Design|December 7, 2005
A recursive-partitioning model for blood-brain barrier permeationS R Mente, F LombardoJournal of Computer-Aided Molecular Design|August 25, 2018
High accuracy quantum-chemistry-based calculation and blind prediction of macroscopic pKa values in the context of the SAMPL6 challengePhilipp Pracht, Rainer Wilcken, Anikó Udvarhelyi, et al.Journal of Computer-Aided Molecular Design|September 6, 2018
Quantum chemical studies on anion specificity of CαNN motif in functional proteinsPiya Patra, Mahua Ghosh, Raja Banerjee, et al.Pageof 265