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Recent Developments and Applications of the MMPBSA Method

Frontiers in molecular biosciences, 2018-01, Vol.4, p.87-87

2018

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Recent Advances in Biomolecular Recognition

International journal of molecular sciences, 2023-05, Vol.24 (9), p.8310

2023

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Recent Developments in Free Energy Calculations for Drug Discovery

Frontiers in molecular biosciences, 2021-08, Vol.8, p.712085-712085

2021

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A dopaminergic switch for fear to safety transitions

Nature communications, 2018-06, Vol.9 (1), p.2483-11, Article 2483

2018

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Estimating the Roles of Protonation and Electronic Polarization in Absolute Binding Affinity Simulations

Journal of chemical theory and computation, 2021-04, Vol.17 (4), p.2541-2555

2021

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Regulation of the Hippo Pathway by Phosphatidic Acid-Mediated Lipid-Protein Interaction

Molecular cell, 2018-10, Vol.72 (2), p.328-340.e8

2018

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Assessment of linear finite-difference Poisson-Boltzmann solvers

Journal of computational chemistry, 2010-06, Vol.31 (8), p.1689-1698

2010

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Targeting SHP2 Cryptic Allosteric Sites for Effective Cancer Therapy

International journal of molecular sciences, 2024-06, Vol.25 (11), p.6201

2024

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Novel breath biomarkers identification for early detection of hepatocellular carcinoma and cirrhosis using ML tools and GCMS

PloS one, 2023-11, Vol.18 (11), p.e0287465-e0287465

2023

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The Amber biomolecular simulation programs

Journal of computational chemistry, 2005-12, Vol.26 (16), p.1668-1688

2005

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Directed evolution of phosphite dehydrogenase to cycle noncanonical redox cofactors via universal growth selection platform

Nature communications, 2022-08, Vol.13 (1), p.5021-5021, Article 5021

2022

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Orthogonal glycolytic pathway enables directed evolution of noncanonical cofactor oxidase

Nature communications, 2022-11, Vol.13 (1), p.7282-14, Article 7282

2022

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Virtual screening using molecular simulations

Proteins, structure, function, and bioinformatics, 2011-06, Vol.79 (6), p.1940-1951

2011

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Molecular basis for interactions between an acyl carrier protein and a ketosynthase

Nature chemical biology, 2019-07, Vol.15 (7), p.669-671

2019

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Molecular Basis for Polyketide Ketoreductase-Substrate Interactions

International journal of molecular sciences, 2020-10, Vol.21 (20), p.7562

2020

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A point-charge force field for molecular mechanics simulations of proteins based on condensed-phase quantum mechanical calculations

Journal of computational chemistry, 2003-12, Vol.24 (16), p.1999-2012

2003

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Growth-Based, High-Throughput Selection for NADH Preference in an Oxygen-Dependent Biocatalyst

ACS synthetic biology, 2021-09, Vol.10 (9), p.2359-2370

2021

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Performance of Nonlinear Finite-Difference Poisson−Boltzmann Solvers

Journal of chemical theory and computation, 2010-01, Vol.6 (1), p.203-211

2010

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Exploration of multi-state conformational dynamics and underlying global functional landscape of maltose binding protein

PLoS computational biology, 2012-04, Vol.8 (4), p.e1002471-e1002471

2012

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Conformational Selection and Induced Fit in Specific Antibody and Antigen Recognition: SPE7 as a Case Study

The journal of physical chemistry. B, 2013-05, Vol.117 (17), p.4912-4923

2013

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New-Generation Amber United-Atom Force Field

The journal of physical chemistry. B, 2006-07, Vol.110 (26), p.13166-13176

2006

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In Vivo, High-Throughput Selection of Thermostable Cyclohexanone Monooxygenase (CHMO)

Catalysts, 2020-08, Vol.10 (8), p.935

2020

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Understanding and fine-tuning the propensity of ATP-driven liquid-liquid phase separation with oligolysine

Biophysical journal, 2024-02, Vol.123 (3), p.493a-493a

2024

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Many-body effects in machine-learned molecular surface predictions

Biophysical journal, 2024-02, Vol.123 (3), p.549a-549a

2024

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Understanding and fine tuning the propensity of ATP-driven liquid-liquid phase separation with oligolysine

Physical chemistry chemical physics : PCCP, 2024-04, Vol.26 (14), p.1568-1578

2024

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Recent Developments and Applications of the MMPBSA Method

Recent Advances in Biomolecular Recognition

Recent Developments in Free Energy Calculations for Drug Discovery

A dopaminergic switch for fear to safety transitions

Estimating the Roles of Protonation and Electronic Polarization in Absolute Binding Affinity Simulations

Regulation of the Hippo Pathway by Phosphatidic Acid-Mediated Lipid-Protein Interaction

Assessment of linear finite-difference Poisson-Boltzmann solvers

Targeting SHP2 Cryptic Allosteric Sites for Effective Cancer Therapy

Novel breath biomarkers identification for early detection of hepatocellular carcinoma and cirrhosis using ML tools and GCMS

The Amber biomolecular simulation programs

Directed evolution of phosphite dehydrogenase to cycle noncanonical redox cofactors via universal growth selection platform

Orthogonal glycolytic pathway enables directed evolution of noncanonical cofactor oxidase

Virtual screening using molecular simulations

Molecular basis for interactions between an acyl carrier protein and a ketosynthase

Molecular Basis for Polyketide Ketoreductase-Substrate Interactions

A point-charge force field for molecular mechanics simulations of proteins based on condensed-phase quantum mechanical calculations

Growth-Based, High-Throughput Selection for NADH Preference in an Oxygen-Dependent Biocatalyst

Performance of Nonlinear Finite-Difference Poisson−Boltzmann Solvers

Exploration of multi-state conformational dynamics and underlying global functional landscape of maltose binding protein

Conformational Selection and Induced Fit in Specific Antibody and Antigen Recognition: SPE7 as a Case Study

New-Generation Amber United-Atom Force Field

In Vivo, High-Throughput Selection of Thermostable Cyclohexanone Monooxygenase (CHMO)

Understanding and fine-tuning the propensity of ATP-driven liquid-liquid phase separation with oligolysine

Many-body effects in machine-learned molecular surface predictions

Understanding and fine tuning the propensity of ATP-driven liquid-liquid phase separation with oligolysine

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