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Robert Abel, Ph.D.

Affiliations: 
2009 Columbia University, New York, NY 
Area:
Computational Chemistry
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"Robert Abel"
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Richard A. Friesner grad student 2009 Columbia
 (Computational methods to characterize the structure, dynamics, and thermodynamics of proteins and their interactions with small molecules.)

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Publications

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Bos PH, Houang EM, Ranalli F, et al. (2022) AutoDesigner, a Design Algorithm for Rapidly Exploring Large Chemical Space for Lead Optimization: Application to the Design and Synthesis of d-Amino Acid Oxidase Inhibitors. Journal of Chemical Information and Modeling. 62: 1905-1915
Tresadern G, Tatikola K, Cabrera J, et al. (2022) The Impact of Experimental and Calculated Error on the Performance of Affinity Predictions. Journal of Chemical Information and Modeling
Yang Y, Yao K, Repasky MP, et al. (2021) Efficient Exploration of Chemical Space with Docking and Deep Learning. Journal of Chemical Theory and Computation
Lu C, Wu C, Ghoreishi D, et al. (2021) OPLS4: Improving Force Field Accuracy on Challenging Regimes of Chemical Space. Journal of Chemical Theory and Computation
Miller EB, Murphy RB, Sindhikara D, et al. (2021) Reliable and Accurate Solution to the Induced Fit Docking Problem for Protein-Ligand Binding. Journal of Chemical Theory and Computation
Yu HS, Modugula K, Ichihara O, et al. (2021) General Theory of Fragment Linking in Molecular Design: Why Fragment Linking Rarely Succeeds and How to Improve Outcomes. Journal of Chemical Theory and Computation. 17: 450-462
Ross GA, Russell E, Deng Y, et al. (2020) Enhancing water sampling in free energy calculations with grand canonical Monte Carlo. Journal of Chemical Theory and Computation
Dajnowicz S, Ghoreishi D, Modugula K, et al. (2020) Advancing Free Energy Calculations of Metalloenzyme in Drug Discovery via Implementation of LFMM Potentials. Journal of Chemical Theory and Computation
Ghanakota P, Bos PH, Konze K, et al. (2020) Combining Cloud-Based Free Energy Calculations, Synthetically Aware Enumerations and Goal-Directed Generative Machine Learning for Rapid Large Scale Chemical Exploration and Optimization. Journal of Chemical Information and Modeling
de Oliveira C, Yu HS, Chen W, et al. (2019) Correction to "Rigorous Free Energy Perturbation Approach to Estimating Relative Binding Affinities between Ligands with Multiple Protonation and Tautomeric States". Journal of Chemical Theory and Computation
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