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A Comprehensive Docking and MM/GBSA Rescoring Study of Ligand Recognition upon Binding Antithrombin

Current topics in medicinal chemistry, 2017-01, Vol.17 (14), p.1631

2017

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A Method to Predict Blood-Brain Barrier Permeability of Drug-Like Compounds Using Molecular Dynamics Simulations

Biophysical journal, 2014-08, Vol.107 (3), p.630-641

2014

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Computational Lipidomics of the Neuronal Plasma Membrane

Biophysical journal, 2017-11, Vol.113 (10), p.2271-2280

2017

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Adverse drug reaction prediction using scores produced by large-scale drug-protein target docking on high-performance computing machines

PloS one, 2014-09, Vol.9 (9), p.e106298

2014

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Simultaneous electrical recording of cardiac electrophysiology and contraction on chip

Lab on a chip, 2017-05, Vol.17 (10), p.1732-1739

2017

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In Silico Insights into Protein-protein Interaction Disruptive Mutations in the PCSK9-LDLR complex

International journal of molecular sciences, 2020-02, Vol.21 (5), p.1550

2020

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Atomistic Characterization of Gramicidin Channel Formation

Journal of chemical theory and computation, 2021-01, Vol.17 (1), p.7-12

2021

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Understanding a substrate's product regioselectivity in a family of enzymes: a case study of acetaminophen binding in cytochrome P450s

PloS one, 2014-02, Vol.9 (2), p.e87058-e87058

2014

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Development of a CNS-permeable reactivator for nerve agent exposure: an iterative, multi-disciplinary approach

Scientific reports, 2021-07, Vol.11 (1), p.15567-16, Article 15567

2021

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A wrench in the works of human acetylcholinesterase: soman induced conformational changes revealed by molecular dynamics simulations

PloS one, 2015-04, Vol.10 (4), p.e0121092-e0121092

2015

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An Electrostatic Funnel in the GABA-Binding Pathway

PLoS computational biology, 2016-04, Vol.12 (4), p.e1004831-e1004831

2016

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OFraMP: a fragment-based tool to facilitate the parametrization of large molecules

Journal of computer-aided molecular design, 2023-08, Vol.37 (8), p.357-371

2023

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Pharmacological characterization of the neurotrophic sesquiterpene jiadifenolide reveals a non-convulsant signature and potential for progression in neurodegenerative disease studies

Biochemical pharmacology, 2018-09, Vol.155, p.61-70

2018

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Catalytic site identification--a web server to identify catalytic site structural matches throughout PDB

Nucleic acids research, 2013-07, Vol.41 (Web Server issue), p.W256

2013

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Identification of a Possible Secondary Picrotoxin-Binding Site on the GABAA Receptor

Chemical research in toxicology, 2013-10, Vol.26 (10), p.1444-1454

2013

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Approaches to efficiently estimate solvation and explicit water energetics in ligand binding: the use of WaterMap

Expert opinion on drug discovery, 2013-03, Vol.8 (3), p.277-287

2013

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Improved Protein–Ligand Binding Affinity Prediction with Structure-Based Deep Fusion Inference

Journal of chemical information and modeling, 2021-04, Vol.61 (4), p.1583-1592

2021

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Rapid catalytic template searching as an enzyme function prediction procedure

PloS one, 2013-05, Vol.8 (5), p.e62535-e62535

2013

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Interpretable artificial intelligence and exascale molecular dynamics simulations to reveal kinetics: Applications to Alzheimer's disease

Current opinion in structural biology, 2022-02, Vol.72 (na), p.103-113

2022

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Evaluating point-prediction uncertainties in neural networks for protein-ligand binding prediction

Artificial intelligence chemistry, 2023-06, Vol.1 (1), p.100004, Article 100004

2023

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Binding Affinity Prediction by Pairwise Function Based on Neural Network

Journal of chemical information and modeling, 2020-06, Vol.60 (6), p.2766-2772

2020

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Discovery of Small-Molecule Inhibitors of SARS-CoV-2 Proteins Using a Computational and Experimental Pipeline

Frontiers in molecular biosciences, 2021-07, Vol.8 (N/A), p.678701-678701

2021

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Ground State and Transition State Contributions to the Rates of Intramolecular and Enzymatic Reactions

Accounts of chemical research, 1999-02, Vol.32 (2), p.127-136

1999

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Predicting a Drug’s Membrane Permeability: A Computational Model Validated With in Vitro Permeability Assay Data

The journal of physical chemistry. B, 2017-05, Vol.121 (20), p.5228-5237

2017

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A Comprehensive Docking and MM/GBSA Rescoring Study of Ligand Recognition upon Binding Antithrombin

A Method to Predict Blood-Brain Barrier Permeability of Drug-Like Compounds Using Molecular Dynamics Simulations

Computational Lipidomics of the Neuronal Plasma Membrane

Adverse drug reaction prediction using scores produced by large-scale drug-protein target docking on high-performance computing machines

Simultaneous electrical recording of cardiac electrophysiology and contraction on chip

In Silico Insights into Protein-protein Interaction Disruptive Mutations in the PCSK9-LDLR complex

Atomistic Characterization of Gramicidin Channel Formation

Understanding a substrate's product regioselectivity in a family of enzymes: a case study of acetaminophen binding in cytochrome P450s

Development of a CNS-permeable reactivator for nerve agent exposure: an iterative, multi-disciplinary approach

A wrench in the works of human acetylcholinesterase: soman induced conformational changes revealed by molecular dynamics simulations

An Electrostatic Funnel in the GABA-Binding Pathway

Membrane interactions of the globular domain and the hypervariable region of KRAS4b define its unique diffusion behavior

OFraMP: a fragment-based tool to facilitate the parametrization of large molecules

Pharmacological characterization of the neurotrophic sesquiterpene jiadifenolide reveals a non-convulsant signature and potential for progression in neurodegenerative disease studies

Catalytic site identification--a web server to identify catalytic site structural matches throughout PDB

Identification of a Possible Secondary Picrotoxin-Binding Site on the GABAA Receptor

Approaches to efficiently estimate solvation and explicit water energetics in ligand binding: the use of WaterMap

Improved Protein–Ligand Binding Affinity Prediction with Structure-Based Deep Fusion Inference

Rapid catalytic template searching as an enzyme function prediction procedure

Interpretable artificial intelligence and exascale molecular dynamics simulations to reveal kinetics: Applications to Alzheimer's disease

Evaluating point-prediction uncertainties in neural networks for protein-ligand binding prediction

Binding Affinity Prediction by Pairwise Function Based on Neural Network

Discovery of Small-Molecule Inhibitors of SARS-CoV-2 Proteins Using a Computational and Experimental Pipeline

Ground State and Transition State Contributions to the Rates of Intramolecular and Enzymatic Reactions

Predicting a Drug’s Membrane Permeability: A Computational Model Validated With in Vitro Permeability Assay Data

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