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Journal of Computer-Aided Molecular Design|October 3, 2020
Interactions of GF-17 derived from LL-37 antimicrobial peptide with bacterial membranes: a molecular dynamics simulation studyHossein Aghazadeh, Mokhtar Ganjali Koli, Reza Ranjbar, et al.Journal of Computer-Aided Molecular Design|February 20, 2008
QSAR without arbitrary descriptors: the electron-conformational methodIsaac B BersukerJournal of Computer-Aided Molecular Design|April 17, 2008
A molecular mechanism of P-loop pliability of Rho-kinase investigated by molecular dynamic simulationKeigo Gohda, Toshio HakoshimaJournal of Computer-Aided Molecular Design|January 16, 2008
Evaluation of the performance of 3D virtual screening protocols: RMSD comparisons, enrichment assessments, and decoy selection--what can we learn from earlier mistakes?Johannes Kirchmair, Patrick Markt, Simona Distinto, et al.Journal of Computer-Aided Molecular Design|February 15, 2008
Community benchmarks for virtual screeningJohn J IrwinJournal of Computer-Aided Molecular Design|February 15, 2008
A new method for ligand docking to flexible receptors by dual alanine scanning and refinement (SCARE)Giovanni Bottegoni, Irina Kufareva, Maxim Totrov, et al.Journal of Computer-Aided Molecular Design|January 18, 2021
WIDOCK: a reactive docking protocol for virtual screening of covalent inhibitorsAndrea Scarpino, László Petri, Damijan Knez, et al.Journal of Computer-Aided Molecular Design|June 1, 1989
Charge calculations in molecular mechanics 7: application to polar pi systems incorporating nitro, cyano, amino, C=S and thio substituentsR J Abraham, P E SmithJournal of Computer-Aided Molecular Design|October 28, 2016
Lessons learned from comparing molecular dynamics engines on the SAMPL5 datasetMichael R Shirts, Christoph Klein, Jason M Swails, et al.Journal of Computer-Aided Molecular Design|December 21, 2016
Computational chemistry at JanssenHerman van Vlijmen, Renee L Desjarlais, Tara MirzadeganPageof 265