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Journal of Computer-Aided Molecular Design|March 7, 2000
Refinement of modelled structures by knowledge-based energy profiles and secondary structure prediction: application to the human procarboxypeptidase A2P Aloy, J M Mas, M A Martí-Renom, et al.Journal of Computer-Aided Molecular Design|May 15, 2001
Solvent effects on dimeric self-association of 2-pyrrolidinone: an ab initio studyH YekelerJournal of Computer-Aided Molecular Design|May 15, 2001
Very empirical treatment of solvation and entropy: a force field derived from log Po/wG E Kellogg, J C Burnett, D J AbrahamJournal of Computer-Aided Molecular Design|April 6, 2001
Force-field parametrization and molecular dynamics simulations of p-menthan-3,9-diols: a family of amphiphilic compounds derived from terpenoidsA M Namba, S León, G V da Silva, et al.Journal of Computer-Aided Molecular Design|April 6, 2001
Conformational study of insect adipokinetic hormones using NMR constrained molecular dynamicsM M Nair, G E Jackson, G GädeJournal of Computer-Aided Molecular Design|September 23, 2019
The role of water and protein flexibility in the structure-based virtual screening of allosteric GPCR modulators: an mGlu5 receptor case studyZoltán Orgován, György G Ferenczy, György M KeserűJournal of Computer-Aided Molecular Design|February 27, 2019
Discovery of novel inhibitors of human galactokinase by virtual screeningXin Hu, Ya-Qin Zhang, Olivia W Lee, et al.Journal of Computer-Aided Molecular Design|September 9, 2019
Insights into the EGFR SAR of N-phenylquinazolin-4-amine-derivatives using quantum mechanical pairwise-interaction energiesSaw Simeon, Nathjanan Jongkon, Warot Chotpatiwetchkul, et al.Journal of Computer-Aided Molecular Design|April 5, 2011
Comparison of three GPCR structural templates for modeling of the P2Y12 nucleotide receptorFrancesca Deflorian, Kenneth A JacobsonJournal of Computer-Aided Molecular Design|May 24, 2011
Design of a multi-purpose fragment screening library using molecular complexity and orthogonal diversity metricsWan F Lau, Jane M Withka, David Hepworth, et al.Pageof 263