| Estimation of interfacial tension for immiscible and partially miscible liquid systems by Dissipative Particle Dynamics H Goel, PR Chandran, K Mitra, S Majumdar, P Ray Chemical Physics Letters 600, 62-67, 2014 | 27 | 2014 |
| Rapid and accurate estimation of protein–ligand relative binding affinities using site-identification by ligand competitive saturation H Goel, A Hazel, VD Ustach, S Jo, W Yu, AD MacKerell Chemical Science 12 (25), 8844-8858, 2021 | 26 | 2021 |
| Impact of electronic polarizability on protein-functional group interactions H Goel, W Yu, VD Ustach, AH Aytenfisu, D Sun, AD MacKerell Physical Chemistry Chemical Physics 22 (13), 6848-6860, 2020 | 20 | 2020 |
| Performance of density functionals for modeling vapor liquid equilibria of CO2 and SO2 H Goel, ZW Windom, AA Jackson, N Rai Journal of computational chemistry 39 (8), 397-406, 2018 | 17 | 2018 |
| Predicting vapor liquid equilibria using density functional theory: A case study of argon H Goel, S Ling, BN Ellis, A Taconi, B Slater, N Rai The Journal of chemical physics 148 (22), 2018 | 14 | 2018 |
| Vapor liquid equilibria of hydrofluorocarbons using dispersion-corrected and nonlocal density functionals H Goel, CL Butler, ZW Windom, N Rai Journal of chemical theory and computation 12 (7), 3295-3304, 2016 | 14 | 2016 |
| Solubility of CO2 in triglycerides using Monte Carlo simulations MS Howlader, S Venkatesan, H Goel, MM Huda, WT French, N Rai Fluid Phase Equilibria 476, 39-47, 2018 | 13 | 2018 |
| CO2 sorption in triethyl (butyl) phosphonium 2-cyanopyrrolide ionic liquid via first principles simulations H Goel, ZW Windom, AA Jackson, N Rai Journal of Molecular Liquids 292, 111323, 2019 | 12 | 2019 |
| Application of site-identification by ligand competitive saturation in computer-aided drug design H Goel, A Hazel, W Yu, S Jo, AD MacKerell New Journal of Chemistry 46 (3), 919-932, 2022 | 11 | 2022 |
| Phase equilibria and condensed phase properties of fluorinated alkanes via first principles simulations H Goel, ZW Windom, CL Butler, N Rai ChemistrySelect 2 (36), 11969-11976, 2017 | 8 | 2017 |
| hERG blockade prediction by combining site identification by ligand competitive saturation and physicochemical properties H Goel, W Yu, AD MacKerell Jr Chemistry 4 (3), 630-646, 2022 | 6 | 2022 |
| Transferable potentials for chloroethenes: insights into nonideal solution behavior of environmental contaminants H Goel, N Rai ACS omega 3 (4), 3646-3654, 2018 | 3 | 2018 |
| Assessing Kidney Injury Induced by Mercuric Chloride in Guinea Pigs with In Vivo and In Vitro Experiments H Goel, RL Printz, C Shiota, SK Estes, V Pannala, MDM AbdulHameed, ... International Journal of Molecular Sciences 24 (8), 7434, 2023 | 2 | 2023 |
| Diethylstilbestrol. Encyclopedia of toxicology MS Mitra, BK Philip London: Elsevier, 2014 | 1* | 2014 |
| Efficient end-to-end simulation of time-dependent coherent X-ray scattering experiments H Goel, O Chubar, R Li, L Wiegart, M Rakitin, A Fluerasu Journal of Synchrotron Radiation 31 (3), 2024 | | 2024 |
| Modeling Ligand Binding Site Water Networks with Site-Identification by Ligand Competitive Saturation: Impact on Ligand Binding Orientations and Relative Binding Affinities A Kumar, H Goel, W Yu, M Zhao, AD MacKerell | | 2024 |
| Probing Liver Injuries Induced by Thioacetamide in Human In Vitro Pooled Hepatocyte Experiments H Goel, RL Printz, VR Pannala, MDM AbdulHameed, A Wallqvist International Journal of Molecular Sciences 25 (6), 3265, 2024 | | 2024 |
| SILCS-WATER: Accounting for the Role of Water in Protein-Ligand Binding A Kumar, H Goel, W Yu, M Zhao, AD MacKerell Jr | | 2024 |
| Molecular simulations of state-specific drug interactions with multiple cardiac ion channels to reveal mechanisms of arrhythmogenesis KC Rouen, K Ngo, AA Kognole, H Goel, A Orr, A Kumar, AE Cortez, ... Biophysical Journal 122 (3), 252a-253a, 2023 | | 2023 |
| rsc. li/njc G Yin, Y Jia, Y Lin, C Zhang, Z Zhu, Y Ma, H Goel, A Hazel, W Yu, S Jo, ... New J. Chem 46, 959, 2022 | | 2022 |
Neeraj RaiMississippi State UniversityVerified email at che.msstate.edu
