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Journal of Chemical Information and Modeling|June 8, 2012
TFD: Torsion Fingerprints as a new measure to compare small molecule conformationsTanja Schulz-Gasch, Christin Schärfer, Wolfgang Guba, et al.Journal of Chemical Information and Modeling|March 23, 2013
Identification of novel phosphodiesterase-4D inhibitors prescreened by molecular dynamics-augmented modeling and validated by bioassayZhe Li, Ying-Hong Cai, Yuen-Kit Cheng, et al.Journal of Chemical Information and Modeling|March 23, 2013
Constraint Network Analysis (CNA): a Python software package for efficiently linking biomacromolecular structure, flexibility, (thermo-)stability, and functionChristopher Pfleger, Prakash Chandra Rathi, Doris L Klein, et al.Journal of Chemical Information and Modeling|November 22, 2012
Models for identification of erroneous atom-to-atom mapping of reactions performed by automated algorithmsChristophe Muller, Gilles Marcou, Dragos Horvath, et al.Journal of Chemical Information and Modeling|September 8, 2015
IChemPIC: A Random Forest Classifier of Biological and Crystallographic Protein-Protein InterfacesFranck Da Silva, Jérémy Desaphy, Guillaume Bret, et al.Journal of Chemical Information and Modeling|September 11, 2015
A Pipeline To Enhance Ligand Virtual Screening: Integrating Molecular Dynamics and Fingerprints for Ligand and ProteinsFrancesca Spyrakis, Paolo Benedetti, Sergio Decherchi, et al.Journal of Chemical Information and Modeling|December 23, 2015
Interpreting Thermodynamic Profiles of Aminoadamantane Compounds Inhibiting the M2 Proton Channel of Influenza A by Free Energy CalculationsNadine Homeyer, Harris Ioannidis, Felix Kolarov, et al.Journal of Chemical Information and Modeling|December 23, 2015
Impact of Surface Water Layers on Protein--Ligand Binding: How Well Are Experimental Data Reproduced by Molecular Dynamics Simulations in a Thermolysin Test Case?Michael Betz, Tobias Wulsdorf, Stefan G Krimmer, et al.Journal of Chemical Information and Modeling|December 26, 2015
Exploration of Interfacial Hydration Networks of Target-Ligand ComplexesNorbert Jeszenői, Mónika Bálint, István Horváth, et al.Journal of Chemical Information and Modeling|January 29, 2016
Inverse QSPR/QSAR Analysis for Chemical Structure Generation (from y to x)Tomoyuki Miyao, Hiromasa Kaneko, Kimito FunatsuPageof 909