Publications by authors named "Steven Jerome"

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Glide WS: Methodology and Initial Assessment of Performance for Docking Accuracy and Virtual Screening.
Richard A Friesner, Robert B Murphy, Yuqi Zhang, Yeyue Xiong, Pierre A Devlaminck, Steven V Jerome

J Chem Theory Comput· December 2025

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Correction to "Identifying Artifacts from Large Library Docking".
Yujin Wu, Fangyu Liu, Isabella Glenn, Karla Fonseca-Valencia, Lu Paris, Steven V Jerome

J Med Chem· November 2025

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Enabling Hit Discovery Workflows Targeting RNA with Small Molecules.
Nikita Chopra, Ara M Abramyan, Zeineb Si Chaib, Wei Chen, Yeyue Xiong, Steven V Jerome

J Chem Inf Model· July 2025

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Computational Hit Finding: An Industry Perspective.
Paraskevi Gkeka, Fredrik Svensson, Carlos Roca Magadán, Marcel John de Groot, Steven V Jerome

J Med Chem· June 2025

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Identifying Artifacts from Large Library Docking.
Yujin Wu, Fangyu Liu, Isabella Glenn, Karla Fonseca-Valencia, Lu Paris, Steven V Jerome

J Med Chem· September 2024

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Identifying Artifacts from Large Library Docking.
Yujin Wu, Fangyu Liu, Isabella Glenn, Karla Fonseca-Valencia, Lu Paris, Steven V Jerome

bioRxiv· July 2024

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Shape-Based Virtual Screening of a Billion-Compound Library Identifies Mycobacterial Lipoamide Dehydrogenase Inhibitors.
Mayako Michino, Alexandre Beautrait, Nicholas A Boyles, Aparna Nadupalli, Alexey Dementiev, Steven V Jerome

ACS Bio Med Chem Au· December 2023

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Enhancing Hit Discovery in Virtual Screening through Absolute Protein-Ligand Binding Free-Energy Calculations.
Wei Chen, Di Cui, Steven V Jerome, Mayako Michino, Eelke B Lenselink

J Chem Inf Model· May 2023

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Epik: p and Protonation State Prediction through Machine Learning.
Ryne C Johnston, Kun Yao, Zachary Kaplan, Monica Chelliah, Karl Leswing, Steven V Jerome

J Chem Theory Comput· April 2023

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Benchmarking Refined and Unrefined AlphaFold2 Structures for Hit Discovery.
Yuqi Zhang, Marton Vass, Da Shi, Esam Abualrous, Jennifer M Chambers, Steven V Jerome

J Chem Inf Model· March 2023

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Efficient Exploration of Chemical Space with Docking and Deep Learning.
Ying Yang, Kun Yao, Matthew P Repasky, Karl Leswing, Robert Abel, Steven V Jerome

J Chem Theory Comput· November 2021

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Reliable and Accurate Solution to the Induced Fit Docking Problem for Protein-Ligand Binding.
Edward B Miller, Robert B Murphy, Daniel Sindhikara, Kenneth W Borrelli, Matthew J Grisewood, Steven Jerome

J Chem Theory Comput· April 2021

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Impact of Different Automated Binding Pose Generation Approaches on Relative Binding Free Energy Simulations.
Daniel Cappel, Steven Jerome, Gerhard Hessler, Hans Matter

J Chem Inf Model· March 2020

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WScore: A Flexible and Accurate Treatment of Explicit Water Molecules in Ligand-Receptor Docking.
Robert B Murphy, Matthew P Repasky, Jeremy R Greenwood, Ivan Tubert-Brohman, Steven Jerome

J Med Chem· May 2016

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Evaluation of the Performance of the B3LYP, PBE0, and M06 DFT Functionals, and DBLOC-Corrected Versions, in the Calculation of Redox Potentials and Spin Splittings for Transition Metal Containing Systems.
Dilek Coskun, Steven V Jerome, Richard A Friesner

J Chem Theory Comput· March 2016

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Successful application of the DBLOC method to the hydroxylation of camphor by cytochrome p450.
Steven V Jerome, Thomas F Hughes, Richard A Friesner

Protein Sci· January 2016

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Accurate pKa prediction in first-row hexaaqua transition metal complexes using the B3LYP-DBLOC method.
Steven V Jerome, Thomas F Hughes, Richard A Friesner

J Phys Chem B· July 2014

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Why a proximity-induced Diels-Alder reaction is so fast.
Elizabeth H Krenske, Emma W Perry, Steven V Jerome, Thomas J Maimone, Phil S Baran

Org Lett· June 2012

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Strained cyclophane macrocycles: impact of progressive ring size reduction on synthesis and structure.
Andrew R Bogdan, Steven V Jerome, K N Houk, Keith James

J Am Chem Soc· February 2012

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Charge Model 5: An Extension of Hirshfeld Population Analysis for the Accurate Description of Molecular Interactions in Gaseous and Condensed Phases.
Aleksandr V Marenich, Steven V Jerome, Christopher J Cramer, Donald G Truhlar

J Chem Theory Comput· February 2012

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