Enrico O. Purisima - researchr alias

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Viewing Publication 1 - 17 from 17

2018

Binding pose and affinity prediction in the 2016 D3R Grand Challenge 2 using the Wilma-SIE methodHervé Hogues, Traian Sulea, Francis Gaudreault, Christopher R. Corbeil, Enrico O. Purisima. jcamd, 32(1):143-150, 2018. [doi]

2016

Evaluation of the Wilma-SIE Virtual Screening Method in Community Structure-Activity Resource 2013 and 2014 Blind ChallengesHervé Hogues, Traian Sulea, Enrico O. Purisima. jcisd, 56(6):955-964, 2016. [doi]

Assessment of Solvated Interaction Energy Function for Ranking Antibody-Antigen Binding AffinitiesTraian Sulea, Victor Vivcharuk, Christopher R. Corbeil, Christophe Deprez, Enrico O. Purisima. jcisd, 56(7):1292-1303, 2016. [doi]

2014

Exhaustive docking and solvated interaction energy scoring: lessons learned from the SAMPL4 challengeHervé Hogues, Traian Sulea, Enrico O. Purisima. jcamd, 28(4):417-427, 2014. [doi]

2012

Predicting hydration free energies of polychlorinated aromatic compounds from the SAMPL-3 data set with FiSH and LIE modelsTraian Sulea, Enrico O. Purisima. jcamd, 26(5):661-667, 2012. [doi]

Exhaustive search and solvated interaction energy (SIE) for virtual screening and affinity predictionTraian Sulea, Hervé Hogues, Enrico O. Purisima. jcamd, 26(5):617-633, 2012. [doi]

2011

Solvated Interaction Energy (SIE) for Scoring Protein-Ligand Binding Affinities. 2. Benchmark in the CSAR-2010 Scoring ExerciseTraian Sulea, Qizhi Cui, Enrico O. Purisima. jcisd, 51(9):2066-2081, 2011. [doi]

2010

Rapid prediction of solvation free energy. 3. Application to the SAMPL2 challengeEnrico O. Purisima, Christopher R. Corbeil, Traian Sulea. jcamd, 24(4):373-383, 2010. [doi]

2009

Protein evolution on a human signaling networkQinghua Cui, Enrico O. Purisima, Edwin Wang. bmcsb, 3:21, 2009. [doi]

2007

Solvated Interaction Energy (SIE) for Scoring Protein-Ligand Binding Affinities, 1. Exploring the Parameter SpaceMarwen Naïm, Sathesh Bhat, Kathryn N. Rankin, Sheldon Dennis, Shafinaz F. Chowdhury, Imran Siddiqi, Piotr Drabik, Traian Sulea, Christopher I. Bayly, Araz Jakalian, Enrico O. Purisima. jcisd, 47(1):122-133, 2007. [doi]

2006

Coupled atomic charge selectivity for optimal ligand-charge distributions at protein binding sitesSathesh Bhat, Traian Sulea, Enrico O. Purisima. jcc, 27(16):1899-1907, 2006. [doi]

2003

On the transferability of hydration-parametrized continuum electrostatics models to solvated binding calculationsKathryn N. Rankin, Traian Sulea, Enrico O. Purisima. jcc, 24(8):954-962, 2003. [doi]

2002

A fast pairwise evaluation of molecular surface areaVladislav Vasilyev, Enrico O. Purisima. jcc, 23(7):737-745, 2002. [doi]

1998

A new tetrahedral tesselation scheme for isosurface generationShek Ling Chan, Enrico O. Purisima. cg, 22(1):83-90, 1998. [doi]

Molecular surface generation using marching tetrahedraShek Ling Chan, Enrico O. Purisima. jcc, 19(11):1268-1277, 1998. [doi]

Fast summation boundary element method for calculating solvation free energies of macromoleculesEnrico O. Purisima. jcc, 19(13):1494-1504, 1998. [doi]

1995

A Samle Yet Accurate Boundary Element Method for Contituum Dielectric CalculationsEnrico O. Purisima, Shahul H. Nilar. jcc, 16(6):681-689, 1995.

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