Enrico O. Purisima

发表

Solvated Interaction Energy (SIE) for Scoring Protein-Ligand Binding Affinities, 1. Exploring the Parameter Space

Imran Siddiqi, Marwen Naïm, Sathesh Bhat, 2007, J. Chem. Inf. Model..

Binding pose and affinity prediction in the 2016 D3R Grand Challenge 2 using the Wilma-SIE method

Christopher R. Corbeil, Traian Sulea, Enrico O. Purisima, 2017, Journal of Computer-Aided Molecular Design.

On the transferability of hydration‐parametrized continuum electrostatics models to solvated binding calculations

Kathryn N. Rankin, Traian Sulea, Enrico O. Purisima, 2003, J. Comput. Chem..

Exhaustive search and solvated interaction energy (SIE) for virtual screening and affinity prediction

Traian Sulea, Enrico O. Purisima, Hervé Hogues, 2012, Journal of Computer-Aided Molecular Design.

A simple yet accurate boundary element method for continuum dielectric calculations

Enrico O. Purisima, Shahul H. Nilar, E. Purisima, 1995, J. Comput. Chem..

Protein evolution on a human signaling network

Edwin Wang, Enrico O. Purisima, Qinghua Cui, 2009, BMC Systems Biology.

MP1-p14 Scaffolding complex

Traian Sulea, Enrico O. Purisima, Miroslaw Cygler, 2008 .

Coupled atomic charge selectivity for optimal ligand‐charge distributions at protein binding sites

Sathesh Bhat, Traian Sulea, Enrico O. Purisima, 2006, J. Comput. Chem..

Assessment of Solvated Interaction Energy Function for Ranking Antibody-Antigen Binding Affinities

Christopher R. Corbeil, Traian Sulea, Enrico O. Purisima, 2016, J. Chem. Inf. Model..

Exhaustive docking and solvated interaction energy scoring: lessons learned from the SAMPL4 challenge

Traian Sulea, Enrico O. Purisima, Hervé Hogues, 2014, Journal of Computer-Aided Molecular Design.

Solvated Interaction Energy (SIE) for Scoring Protein-Ligand Binding Affinities. 2. Benchmark in the CSAR-2010 Scoring Exercise

Traian Sulea, Enrico O. Purisima, Qizhi Cui, 2011, J. Chem. Inf. Model..

Rapid prediction of solvation free energy. 3. Application to the SAMPL2 challenge

Christopher R. Corbeil, Traian Sulea, Enrico O. Purisima, 2010, J. Comput. Aided Mol. Des..

A fast pairwise evaluation of molecular surface area

Enrico O. Purisima, Vladislav Vasilyev, E. Purisima, 2002, J. Comput. Chem..

Fast summation boundary element method for calculating solvation free energies of macromolecules

Enrico O. Purisima, E. Purisima, 1998, J. Comput. Chem..

A new tetrahedral tesselation scheme for isosurface generation

Enrico O. Purisima, Shek Ling Chan, E. Purisima, 1998, Comput. Graph..

Predicting hydration free energies of polychlorinated aromatic compounds from the SAMPL-3 data set with FiSH and LIE models

Traian Sulea, Enrico O. Purisima, E. Purisima, 2012, Journal of Computer-Aided Molecular Design.

Molecular surface generation using marching tetrahedra

Enrico O. Purisima, Shek Ling Chan, 1998, J. Comput. Chem..

Evaluation of the Wilma-SIE Virtual Screening Method in Community Structure-Activity Resource 2013 and 2014 Blind Challenges

Traian Sulea, Enrico O. Purisima, Hervé Hogues, 2016, J. Chem. Inf. Model..

Redesigning an antibody H3 loop by virtual screening of a small library of human germline-derived sequences

Christopher R. Corbeil, Traian Sulea, Enrico O. Purisima, 2021, Scientific Reports.

Optimizing Ligand Charges for Maximum Binding Affinity. A Solvated Interaction Energy Approach

Enrico O. Purisima, E. Purisima, Traian Sulea and, 2001 .

Fast summation boundary element method for calculating solvation free energies of macromolecules

Enrico O. Purisima, E. Purisima, 1998 .

Analysis of thermodynamic determinants in helix propensities of nonpolar amino acids through a novel free energy calculation

Enrico O. Purisima, E. Purisima, Jing Wang, 1996 .

Molecular surface generation using marching tetrahedra

Enrico O. Purisima, E. Purisima, Shek Ling Chan, 1998, J. Comput. Chem..

Desolvation free energy field derived from boundary element continuum dielectric calculations

Traian Sulea, Enrico O. Purisima, 1999 .

The solvated interaction energy method for scoring binding affinities.

Traian Sulea, Enrico O. Purisima, E. Purisima, 2012, Methods in molecular biology.

Protein-ligand binding free energies from exhaustive docking.

Enrico O. Purisima, Hervé Hogues, E. Purisima, 2012, The journal of physical chemistry. B.