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Journal of Computer-Aided Molecular Design|March 28, 2018
In-silico guided discovery of novel CCR9 antagonistsXin Zhang, Jason B Cross, Jan Romero, et al.Journal of Computer-Aided Molecular Design|April 17, 2009
Homology modeling and molecular dynamics simulation of N-myristoyltransferase from protozoan parasites: active site characterization and insights into rational inhibitor designChunquan Sheng, Haitao Ji, Zhenyuan Miao, et al.Journal of Computer-Aided Molecular Design|August 6, 2008
Automated clustering of probe molecules from solvent mapping of protein surfaces: new algorithms applied to hot-spot mapping and structure-based drug designMichael G Lerner, Kristin L Meagher, Heather A CarlsonJournal of Computer-Aided Molecular Design|April 1, 1991
Development of an automatic estimation system for both the partition coefficient and aqueous solubilityT SuzukiJournal of Computer-Aided Molecular Design|February 17, 2009
Drug-resistant molecular mechanism of CRF01_AE HIV-1 protease due to V82F mutationXiaoqing Liu, Zhilong Xiu, Ce HaoJournal of Computer-Aided Molecular Design|September 21, 2007
IA, database of known ligands of aminoacyl-tRNA synthetasesMieczyslaw Torchala, Marcin HoffmannJournal of Computer-Aided Molecular Design|November 17, 2007
Virtual screening applications: a study of ligand-based methods and different structure representations in four different scenariosDimitar P Hristozov, Tudor I Oprea, Johann GasteigerJournal of Computer-Aided Molecular Design|September 17, 2009
Conformational analysis of thioglycoside derivatives of histo-blood group ABH antigens using an ab initio-derived reparameterization of MM4: implications for design of non-hydrolysable mimeticsFrancesco Strino, Jenn-Huei Lii, Hans-Joachim Gabius, et al.Journal of Computer-Aided Molecular Design|September 18, 2009
Relative solvation free energies calculated using an ab initio QM/MM-based free energy perturbation method: dependence of results on simulation lengthM Rami Reddy, Mark D ErionJournal of Computer-Aided Molecular Design|April 1, 1991
Conformation of receptor-associated PGI2: an investigation by molecular modelingA L Tsai, E Strobel-Jager, K K WuPageof 264