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A. Anand Ojha
A. Anand Ojha
Verified email at ucsd.edu - Homepage
Title
Cited by
Cited by
Year
Water-stable nanoscale zirconium-based metal–organic frameworks for the effective removal of glyphosate from aqueous media
A Pankajakshan, M Sinha, AA Ojha, S Mandal
ACS omega 3 (7), 7832-7839, 2018
1062018
“Turn-on” fluorescence sensing and discriminative detection of aliphatic amines using a 5-fold-interpenetrated coordination polymer
P Mani, AA Ojha, VS Reddy, S Mandal
Inorganic Chemistry 56 (12), 6772-6775, 2017
562017
Predicting Ligand Binding Kinetics Using a Markovian Milestoning with Voronoi Tessellations Multiscale Approach
BR Jagger, AA Ojha, RE Amaro
Journal of Chemical Theory and Computation 16 (8), 5348-5357, 2020
352020
Paper based field deployable sensor for naked eye monitoring of copper (II) ions; elucidation of binding mechanism by DFT studies
HV Vishaka, M Saxena, HR Chandan, AA Ojha, RG Balakrishna
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 223, 117291, 2019
262019
SEEKR2: Versatile multiscale milestoning utilizing the OpenMM molecular dynamics engine
LW Votapka, AM Stokely, AA Ojha, RE Amaro
Journal of chemical information and modeling 62 (13), 3253-3262, 2022
192022
Gaussian-accelerated molecular dynamics with the weighted ensemble method: A hybrid method improves thermodynamic and kinetic sampling
SH Ahn, AA Ojha, RE Amaro, JA McCammon
Journal of chemical theory and computation 17 (12), 7938-7951, 2021
182021
Molecular properties of drugs handled by kidney OATs and liver OATPs revealed by chemoinformatics and machine learning: implications for kidney and liver disease
AK Nigam, AA Ojha, JG Li, D Shi, V Bhatnagar, KB Nigam, R Abagyan, ...
Pharmaceutics 13 (10), 1720, 2021
172021
DeepWEST: Deep learning of kinetic models with the Weighted Ensemble Simulation Toolkit for enhanced sampling
AA Ojha, S Thakur, SH Ahn, RE Amaro
Journal of chemical theory and computation 19 (4), 1342-1359, 2023
9*2023
Selectivity and ranking of tight-binding JAK-STAT inhibitors using Markovian milestoning with Voronoi tessellations
AA Ojha, A Srivastava, LW Votapka, RE Amaro
Journal of Chemical Information and Modeling 63 (8), 2469-2482, 2023
72023
Simulation-Driven Design of Stabilized SARS-CoV-2 Spike S2 Immunogens
X Nuqui, L Casalino, L Zhou, M Shehata, A Wang, AL Tse, AA Ojha, ...
bioRxiv, 2023.10. 24.563841, 2023
12023
QMrebind: incorporating quantum mechanical force field reparameterization at the ligand binding site for improved drug-target kinetics through milestoning simulations
AA Ojha, LW Votapka, RE Amaro
Chemical Science 14 (45), 13159-13175, 2023
12023
Distinguishing Molecular Properties of OAT, OATP, and MRP Drug Substrates by Machine Learning
AK Nigam, JD Momper, AA Ojha, SK Nigam
Pharmaceutics 16 (5), 592, 2024
2024
Advancements and challenges in multiscale milestoning methods for efficient and accurate prediction of biomolecular kinetics
AA Ojha, RE Amaro
Biophysical Journal 123 (3), 431a, 2024
2024
Hybrid enhanced sampling approaches to gain structural insights into leucine-rich repeat kinase 2 (LRRK2) Parkinson's disease mutation
AA Ojha, RE Amaro
Biophysical Journal 122 (3), 187a, 2023
2023
An introductory tutorial to the SEEKR2 (Simulation enabled estimation of kinetic rates v. 2) multiscale milestoning software [Article v1. 0]
AA Ojha, LW Votapka, GA Huber, S Gao, RE Amaro
Living Journal of Computational Molecular Science 5 (1), 2359-2359, 2023
2023
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