Wenbo Yu

University of Maryland

United States

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Articles (14)

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2025

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2025

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2020

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2020

Collaborators (5)

Alex MacKerell

Grollman Glick Professor

University of Maryland School of Pharmacy

UNITED STATES

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Alexey Aleksandrov

CNRS Délégation Ile-de-France Sud

FRANCE

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David J. Weber

Professor

University of Maryland

UNITED STATES

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Mary Cook

University of Maryland School of Medicine

UNITED STATES

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RAQUEL GODOY-RUIZ

Assistant Professor

University of Maryland School of Medicine

UNITED STATES

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Wenbo Yu

Research Interests

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Articles (14)

Increasing the Accuracy and Robustness of the CHARMM General Force Field with an Expanded Training Set

Bile Acids Are Potential Negative Allosteric Modulators of M1 Muscarinic Receptors

High-Throughput Ligand Dissociation Kinetics Predictions Using Site Identification by Ligand Competitive Saturation

Detection of Putative Ligand Dissociation Pathways in Proteins Using Site-Identification by Ligand Competitive Saturation

Computationally Efficient Polarizable MD Simulations: A Simple Water Model for the Classical Drude Oscillator Polarizable Force Field

Enhancing SILCS-MC via GPU Acceleration and Ligand Conformational Optimization with Genetic and Parallel Tempering Algorithms

Modeling Ligand Binding Site Water Networks with Site Identification by Ligand Competitive Saturation: Impact on Ligand Binding Orientations and Relative Binding Affinities

Revised 4-Point Water Model for the Classical Drude Oscillator Polarizable Force Field: SWM4-HLJ

Integrated Covalent Drug Design Workflow Using Site Identification by Ligand Competitive Saturation

Application of site-identification by ligand competitive saturation in computer-aided drug design

Specificity of Molecular Fragments Binding to S100B versus S100A1 as Identified by NMR and Site Identification by Ligand Competitive Saturation (SILCS)

Structure of the cell-binding component of the <i>Clostridium difficile</i> binary toxin reveals a di-heptamer macromolecular assembly

<p>Optimization of a Benzothiazole Indolene Scaffold Targeting Bacterial Cell Wall Assembly</p>

Identification and characterization of fragment binding sites for allosteric ligand design using the site identification by ligand competitive saturation hotspots approach (SILCS-Hotspots)

Collaborators (5)

Alex MacKerell

Alexey Aleksandrov

David J. Weber

Mary Cook

RAQUEL GODOY-RUIZ

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