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MMPBSA.py: An Efficient Program for End-State Free Energy Calculations

Journal of chemical theory and computation, 2012-09, Vol.8 (9), p.3314-3321

2012

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Biflavonoid-Induced Disruption of Hydrogen Bonds Leads to Amyloid-β Disaggregation

International journal of molecular sciences, 2021-03, Vol.22 (6), p.2888

2021

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Alleles of unc‐33/CRMP exhibit defects during Caenorhabditis elegans epidermal morphogenesis

Developmental dynamics, 2022-10, Vol.251 (10), p.1741-1753

2022

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The Closing Mechanism of DNA Polymerase I at Atomic Resolution

Structure (London), 2015-09, Vol.23 (9), p.1609-1620

2015

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Molecular dynamics study of the opening mechanism for DNA polymerase I

PLoS computational biology, 2014-12, Vol.10 (12), p.e1003961-e1003961

2014

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Computational drug discovery of an inhibitor of APOBEC3B as a treatment for epithelial cancers

Journal of biomolecular structure & dynamics, 2023-12, p.1-14

2023

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Enhanced Photoacoustic Detection of Heparin in Whole Blood via Melanin Nanocapsules Carrying Molecular Agents

ACS nano, 2022-01, Vol.16 (1), p.683-693

2022

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Exploring the disruption of SARS-CoV-2 RBD binding to hACE2

Frontiers in chemistry, 2023-10, Vol.11, p.1276760-1276760

2023

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Novel Noncompetitive Type Three Secretion System ATPase Inhibitors Shut Down Shigella Effector Secretion

Biochemistry (Easton), 2020-07, Vol.59 (28), p.2667-2678

2020

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A Mechanistic Investigation of Methylene Blue and Heparin Interactions and Their Photoacoustic Enhancement

Bioconjugate chemistry, 2018-11, Vol.29 (11), p.3768-3775

2018

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Investigation of Nascent Base Pair and Polymerase Behavior in the Presence of Mismatches in DNA Polymerase I Using Molecular Dynamics

Journal of chemical information and modeling, 2018-02, Vol.58 (2), p.338-349

2018

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Understanding the Structure and Apo Dynamics of the Functionally Active JIP1 Fragment

Journal of chemical information and modeling, 2021-01, Vol.61 (1), p.324-334

2021

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A Conservative Isoleucine to Leucine Mutation Causes Major Rearrangements and Cold Sensitivity in KlenTaq1 DNA Polymerase

Biochemistry (Easton), 2015-01, Vol.54 (3), p.881-889

2015

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Trypanosoma cruzi trans-sialidase as a drug target against Chagas disease (American trypanosomiasis)

Future medicinal chemistry, 2013-10, Vol.5 (15), p.1889-1900

2013

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Improved Accuracy for Constant pH-REMD Simulations through Modification of Carboxylate Effective Radii

Journal of chemical theory and computation, 2017-10, Vol.13 (10), p.4624-4635

2017

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Wide-Open Flaps Are Key to Urease Activity

Journal of the American Chemical Society, 2012-06, Vol.134 (24), p.9934-9937

2012

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A molecular dynamics study of the binary complexes of APP, JIP1, and the cargo binding domain of KLC

Proteins, structure, function, and bioinformatics, 2017-02, Vol.85 (2), p.221-234

2017

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Internal abstraction of dynemicin A: An MD approach

Journal of molecular graphics & modelling, 2017-06, Vol.74, p.251-264

2017

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Design of e-pharmacophore models using compound fragments for the trans-sialidase of Trypanosoma cruzi: Screening for novel inhibitor scaffolds

Journal of molecular graphics & modelling, 2013-09, Vol.45, p.84-97

2013

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Design and computational support for the binding stability of a new CCR5/CXCR4 dual tropic inhibitor: Computational design of a CCR5/CXCR4 drug

Journal of molecular graphics & modelling, 2017-08, Vol.75, p.71-79

2017

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Mechanisms of allosteric and mixed mode aromatase inhibitors

RSC chemical biology, 2021-06, Vol.2 (3), p.892-95

2021

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Molecular Dynamics Study of the Opening Mechanism for DNA Polymerase I: e1003961

PLoS computational biology, 2014-12, Vol.10 (12)

2014

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The Dynamic Nucleotide Selection Mechanism of DNA Polymerase I at Atomic Resolution

The FASEB journal, 2016-04, Vol.30 (S1)

2016

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Design and computational support for the binding stability of a new CCR5/CXCR4 dual tropic inhibitor

Journal of molecular graphics & modelling, 2017-08, Vol.75, p.71-79

2017

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The Closing Mechanism of DNA Polymerase I at Atomic Resolution

Structure (London), 2015-09, Vol.23 (9)

2015

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MMPBSA.py: An Efficient Program for End-State Free Energy Calculations

Biflavonoid-Induced Disruption of Hydrogen Bonds Leads to Amyloid-β Disaggregation

Alleles of unc‐33/CRMP exhibit defects during Caenorhabditis elegans epidermal morphogenesis

The Closing Mechanism of DNA Polymerase I at Atomic Resolution

Molecular dynamics study of the opening mechanism for DNA polymerase I

Computational drug discovery of an inhibitor of APOBEC3B as a treatment for epithelial cancers

Enhanced Photoacoustic Detection of Heparin in Whole Blood via Melanin Nanocapsules Carrying Molecular Agents

Exploring the disruption of SARS-CoV-2 RBD binding to hACE2

Novel Noncompetitive Type Three Secretion System ATPase Inhibitors Shut Down Shigella Effector Secretion

A Mechanistic Investigation of Methylene Blue and Heparin Interactions and Their Photoacoustic Enhancement

Investigation of Nascent Base Pair and Polymerase Behavior in the Presence of Mismatches in DNA Polymerase I Using Molecular Dynamics

Understanding the Structure and Apo Dynamics of the Functionally Active JIP1 Fragment

A Conservative Isoleucine to Leucine Mutation Causes Major Rearrangements and Cold Sensitivity in KlenTaq1 DNA Polymerase

Trypanosoma cruzi trans-sialidase as a drug target against Chagas disease (American trypanosomiasis)

Improved Accuracy for Constant pH-REMD Simulations through Modification of Carboxylate Effective Radii

Wide-Open Flaps Are Key to Urease Activity

A molecular dynamics study of the binary complexes of APP, JIP1, and the cargo binding domain of KLC

Internal abstraction of dynemicin A: An MD approach

Design of e-pharmacophore models using compound fragments for the trans-sialidase of Trypanosoma cruzi: Screening for novel inhibitor scaffolds

Design and computational support for the binding stability of a new CCR5/CXCR4 dual tropic inhibitor: Computational design of a CCR5/CXCR4 drug

Mechanisms of allosteric and mixed mode aromatase inhibitors

Molecular Dynamics Study of the Opening Mechanism for DNA Polymerase I: e1003961

The Dynamic Nucleotide Selection Mechanism of DNA Polymerase I at Atomic Resolution

Design and computational support for the binding stability of a new CCR5/CXCR4 dual tropic inhibitor

The Closing Mechanism of DNA Polymerase I at Atomic Resolution

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