Available online 21 March 2013 Publication year: 2013 Source:Journal of Molecular Graphics and Modelling Designing proteins with enhanced thermostability has been a major interest of protein engineering because of its potential...
During the week of the Membrane Protein Structural Dynamics Consortium (MPSDC)’s Annual Meeting, a workshop specifically dedicated to Membrane Protein Modeling will be held at the University of Chicago on Tuesday, May 7th.
Background: The Pubchem Database (pubchem.ncbi.nlm.nih.gov/) is a large-scale resource for chemical information, containing millions of chemical compound activities derived by high-throughput screening (HTS).
Abstract This work introduces the support vector rank regression (SVRR) algorithm for the optimization of molecular docking scores. Seven original docking scores reported by two docking software were integrated by the SVRR algorithm.
Abstract Efficient and accurate prediction for drugs’ potential to cause rare and severe adverse drug reactions (ADRs) is needed to facilitate the evaluation of risk-benefit ratio of drug candidates during drug development.
Abstract The creation of 2D molecular structure diagrams that make full use of the capabilities of modern display systems, using only input data expressed in file formats used for cheminformatics, is a complex task that requires a number of...
April 2013 Publication year: 2013 Source:Journal of Molecular Graphics and Modelling, Volume 41 Reactive force field (ReaxFF), a recent and novel bond order potential, allows for reactive molecular dynamics (ReaxFF MD) simulations...
Motivation: Prediction of protein–protein interaction has become an important part of systems biology in reverse engineering the biological networks for better understanding the molecular biology of the cell.
April 2013 Publication year: 2013 Source:Journal of Molecular Graphics and Modelling, Volume 41 Since 3D molecular shape is an important determinant of biological activity, designing accurate 3D molecular representations is still of...
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