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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.1631-1639

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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Picturing science and engineering

MRS bulletin, 2020-12, Vol.45 (12), p.994-998

Frankel, Felice C.

2020

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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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Defining the Value of Injection Current and Effective Electrical Contact Area for EGaIn-Based Molecular Tunneling Junctions

Journal of the American Chemical Society, 2013-12, Vol.135 (48), p.18131-18144

2013

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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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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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Review article: selective histone deacetylase isoforms as potential therapeutic targets in inflammatory bowel diseases

Alimentary pharmacology & therapeutics, 2015-01, Vol.41 (1), p.26-38

2015

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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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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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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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Comprehensive characterization of protein–protein interactions perturbed by disease mutations

Nature genetics, 2021-03, Vol.53 (3), p.342-353

2021

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Deep generative molecular design reshapes drug discovery

Cell reports. Medicine, 2022-12, Vol.3 (12), p.100794, Article 100794

2022

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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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Toward Fully Automated High Performance Computing Drug Discovery: A Massively Parallel Virtual Screening Pipeline for Docking and Molecular Mechanics/Generalized Born Surface Area Rescoring to Improve Enrichment

Journal of chemical information and modeling, 2014-01, Vol.54 (1), p.324-337

2014

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Odd–Even Effects in Charge Transport across n‑Alkanethiolate-Based SAMs

Journal of the American Chemical Society, 2014-12, Vol.136 (48), p.16919-16925

2014

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Message passing interface and multithreading hybrid for parallel molecular docking of large databases on petascale high performance computing machines

Journal of computational chemistry, 2013-04, Vol.34 (11), p.915-927

2013

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Capturing Biologically Complex Tissue-Specific Membranes at Different Levels of Compositional Complexity

The journal of physical chemistry. B, 2020-09, Vol.124 (36), p.7819-7829

2020

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Identification of first and second order models for the superstructure of base-isolated buildings using free vibration tests: A case study

Soil dynamics and earthquake engineering (1984), 2020-08, Vol.135, p.106178, Article 106178

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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MemSurfer: A Tool for Robust Computation and Characterization of Curved Membranes

Journal of chemical theory and computation, 2019-11, Vol.15 (11), p.6411-6421

2019

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Machine learning-driven multiscale modeling reveals lipid-dependent dynamics of RAS signaling proteins

Proceedings of the National Academy of Sciences - PNAS, 2022-01, Vol.119 (1)

2022

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Progress in Micro- and Nanopatterning via Electrochemical Lithography

Journal of physical chemistry. C, 2009-11, Vol.113 (44), p.18987-18994

2009

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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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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

Picturing science and engineering

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

Defining the Value of Injection Current and Effective Electrical Contact Area for EGaIn-Based Molecular Tunneling Junctions

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

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

Review article: selective histone deacetylase isoforms as potential therapeutic targets in inflammatory bowel diseases

Binding Affinity Prediction by Pairwise Function Based on Neural Network

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

Simultaneous electrical recording of cardiac electrophysiology and contraction on chip

Comprehensive characterization of protein–protein interactions perturbed by disease mutations

Deep generative molecular design reshapes drug discovery

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

Toward Fully Automated High Performance Computing Drug Discovery: A Massively Parallel Virtual Screening Pipeline for Docking and Molecular Mechanics/Generalized Born Surface Area Rescoring to Improve Enrichment

Odd–Even Effects in Charge Transport across n‑Alkanethiolate-Based SAMs

Message passing interface and multithreading hybrid for parallel molecular docking of large databases on petascale high performance computing machines

Capturing Biologically Complex Tissue-Specific Membranes at Different Levels of Compositional Complexity

Identification of first and second order models for the superstructure of base-isolated buildings using free vibration tests: A case study

Atomistic Characterization of Gramicidin Channel Formation

MemSurfer: A Tool for Robust Computation and Characterization of Curved Membranes

Machine learning-driven multiscale modeling reveals lipid-dependent dynamics of RAS signaling proteins

Progress in Micro- and Nanopatterning via Electrochemical Lithography

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

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