[ACS Symposium Series] Environmental Fate and Effects of Pesticides Volume 853 || Pesticide Use and World Food Production: Risks and Benefits
- 作者Coats, Joel R.; Yamamoto, Hiroki
- 文件大小1440.96KB
- 发表时间2003
- DOI10.1021/bk-2003-0853.ch015
- 页码261-270
Fractional description of free energies of solvationF. Javier Luque; Xavier Barril; Modesto Orozco · 1999
Molecular simulation methods in drug discovery: a prospective outlookXavier Barril; F. Javier Luque · 2012
Binding Site Detection and Druggability Index from First PrinciplesSeco, Jesus; Luque, F. Javier; Barril, Xavier · Journal of Medicinal Chemistry · 2009
Protein Flexibility and Ligand Recognition: Challenges for Molecular ModelingSpyrakis, Francesca; BidonChanal, Axel; Barril, Xavier; Javier Luque, F. · Current Topics in Medicinal Chemistry · 2011
Toward accurate relative energy predictions of the bioactive conformation of drugsKeith T. Butler; F. Javier Luque; Xavier Barril · 2009
Classical molecular interaction potentials: Improved setup procedure in molecular dynamics simulations of proteinsJosep Lluis Gelpí; Susana G. Kalko; Xavier Barril; Jordi Cirera; Xavier de la Cruz; F. Javier Luque; Modesto Orozco · 2001
Extension of the MST continuum solvation model to the RM1 semiempirical hamiltonianFlavio Forti; Xavier Barril; F. Javier Luque; Modesto Orozco · 2008
Simplified descriptions of the topological distribution of hydrophilic/hydrophobic characteristics of moleculesBarril, Xavier; Muñoz, Jordi; Javier Luque, F.; Orozco, Modesto · Physical Chemistry Chemical Physics · 2000