| Synthesis and biological assessment of 3, 7-dihydroxytropolones DR Hirsch, DV Schiavone, AJ Berkowitz, LA Morrison, T Masaoka, ... Organic & biomolecular chemistry 16 (1), 62-69, 2018 | 31 | 2018 |
| Perturbation potentials to overcome order/disorder transitions in alchemical binding free energy calculations RK Pal, E Gallicchio The Journal of Chemical Physics 151 (12), 2019 | 30 | 2019 |
| Predicting the structural basis of targeted protein degradation by integrating molecular dynamics simulations with structural mass spectrometry T Dixon, D MacPherson, B Mostofian, T Dauzhenka, S Lotz, D McGee, ... Nature communications 13 (1), 5884, 2022 | 28 | 2022 |
| Relative binding free energy calculations for ligands with diverse scaffolds with the alchemical transfer method S Azimi, S Khuttan, JZ Wu, RK Pal, E Gallicchio Journal of Chemical Information and Modeling 62 (2), 309-323, 2022 | 25 | 2022 |
| A combined treatment of hydration and dynamical effects for the modeling of host–guest binding thermodynamics: the SAMPL5 blinded challenge RK Pal, K Haider, D Kaur, W Flynn, J Xia, RM Levy, T Taran, L Wickstrom, ... Journal of computer-aided molecular design 31, 29-44, 2017 | 23 | 2017 |
| New dopamine D3-selective receptor ligands containing a 6-Methoxy-1, 2, 3, 4-tetrahydroisoquinolin-7-ol motif S Gadhiya, P Cordone, RK Pal, E Gallicchio, L Wickstrom, T Kurtzman, ... ACS Medicinal Chemistry Letters 9 (10), 990-995, 2018 | 16 | 2018 |
| Synthetic α-hydroxytropolones as inhibitors of HIV reverse transcriptase ribonuclease H activity RP Murelli, MP D'Erasmo, DR Hirsch, C Meck, T Masaoka, JA Wilson, ... MedChemComm 7 (9), 1783-1788, 2016 | 14 | 2016 |
| Atomic-resolution prediction of degrader-mediated ternary complex structures by combining molecular simulations with hydrogen deuterium exchange T Dixon, D MacPherson, B Mostofian, T Dauzhenka, S Lotz, D McGee, ... Biorxiv, 2021.09. 26.461830, 2021 | 12 | 2021 |
| Inclusion of enclosed hydration effects in the binding free energy estimation of dopamine D3 receptor complexes RK Pal, S Gadhiya, S Ramsey, P Cordone, L Wickstrom, WW Harding, ... PLoS ONE 14 (9), e0222902, 2019 | 10 | 2019 |
| New tetrahydroisoquinoline-based D3R ligands with an o-xylenyl linker motif P Cordone, HK Namballa, B Muniz, RK Pal, E Gallicchio, WW Harding Bioorganic & medicinal chemistry letters 42, 128047, 2021 | 2 | 2021 |
| Erratum to: A combined treatment of hydration and dynamical effects for the modeling of host-guest binding thermodynamics: the SAMPL5 blinded challenge RK Pal, K Haider, D Kaur, W Flynn, J Xia, RM Levy, T Taran, L Wickstrom, ... Journal of computer-aided molecular design 31 (1), 45, 2017 | 1 | 2017 |
| Advanced Computational Methodologies to Study Binding Free Energies of Biomolecular Complexes RK Pal City University of New York, 2020 | | 2020 |
| Non-equilibrium alchemical molecular dynamics simulations of protein-ligand binding RK Pal, E Gallicchio ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 257, 2019 | | 2019 |
| Design, synthesis and biological evaluation of D3 antagonists with an aryl linker motif P Cordone, B Muniz, E Gallicchio, RK Pal, T Kurtzman, WW Harding ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 256, 2018 | | 2018 |
| Computational methodologies for studying the binding affinities of protein-ligand complexes by combining hydration and dynamical effects RK Pal, S Ramsey, P Cordone, L Wickstrom, T Kurtzman, WW Harding, ... ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 256, 2018 | | 2018 |
| Making a splash in implicit solvent: Application of inhomogeneous solvation theory and continuum solvation to protein-ligand affinity predictions L Wickstrom, R Pal, S Ramsey, T Kurtzman, E Gallicchio ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 254, 2017 | | 2017 |
| Making a splash in implicit solvent: Application of inhomogeneous solvation theory and continuum solvation to host-guest binding affinity predictions L Wickstrom, R Pal, K Haider, J Xia, W Flynn, T Kurtzman, R Levy, ... ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 252, 2016 | | 2016 |
| Alchemical computational methodologies for the estimation of binding free energies of supramolecular complexes RK Pal, L Wickstrom, E Gallicchio ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 252, 2016 | | 2016 |
| Large scale studies of molecular binding processes on computational grids and heterogeneous hardware resources E Gallicchio, B Zhang, D Kilburg, RK Pal, H Tancredi, J Xia, WF Flynn, ... ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 251, 2016 | | 2016 |
| Studying the dissociation of Amyloid Forming region in Yeast adhesin RK Pal | | 2015 |
Emilio GallicchioCUNY Brooklyn CollegeVerified email at brooklyn.cuny.edu
