Alex MacKerell

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Grollman Glick Professor

University of Maryland School of Pharmacy

United States

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About

Alex MacKerell is the Grollman Glick Professor at the University of Maryland School of Pharmacy. Based in the United States, his research focuses on areas such as computational drug design, antiviral drug mechanisms, and antibody–drug conjugate development. His recent publications explore the interactions between ligands and proteins, as well as advancements in molecular dynamics simulations and force field accuracy.

Recent Grants

Grant: Close

Pre-computed free energy maps for rapid structure-based ligand design

Open Date: 2015-03-01

Close Date: 2016-08-31

Grant: Close

Collaborative Research: CRIF: CRF: Extensible Cyberenvironments for Empirical and Semiempirical Hamiltonian Parameter Optimization and Dissemination

Open Date: 2008-09-01

Close Date: 2014-08-31

Grant: Close

Carbohydrate force fields for structure, dynamics and molecular recognition

Open Date: 2005-09-01

Close Date: 2018-11-30

Grant: Close

Polarizable Force Field for Proteins and Lipids

Open Date: 2005-02-01

Close Date: 2019-05-31

Grant: Close

p56lck Inhibitors as Potential Immunosuppressive Drugs.

Open Date: 2002-07-01

Close Date: 2005-06-30

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Collaborators (8)

Yiling Nan

Assistant Professor

University of Kansas

UNITED STATES

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Benoît Roux

University of Chicago

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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Wenbo Yu

University of Maryland

UNITED STATES

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Göran Widmalm

SWEDEN

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Alison Scott

University of Maryland

UNITED STATES

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Stephen W. Hoag

Professor

University of Maryland

UNITED STATES

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Alex MacKerell

Research Interests

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About

Recent Grants

Articles (27)

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

The mammalian SKI complex is a broad-spectrum antiviral drug target that upregulates cellular cholesterol to inhibit viral replication

Bile Acids Are Potential Negative Allosteric Modulators of M1 Muscarinic Receptors

Harnessing computational technologies to facilitate antibody–drug conjugate development

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

Investigating the Interaction between Excipients and Monoclonal Antibodies PGT121 and N49P9.6-FR-LS: A Comprehensive Analysis

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

Mapping the distribution and affinities of ligand interaction sites on human serum albumin

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

Combined Physics- and Machine-Learning-Based Method to Identify Druggable Binding Sites Using SILCS-Hotspots

Exploring Druggable Binding Sites on the Class A GPCRs Using the Residue Interaction Network and Site Identification by Ligand Competitive Saturation

Identifying and Assessing Putative Allosteric Sites and Modulators for CXCR4 Predicted through Network Modeling and Site Identification by Ligand Competitive Saturation

FFParam-v2.0: A Comprehensive Tool for CHARMM Additive and Drude Polarizable Force-Field Parameter Optimization and Validation

Balancing Group I Monatomic Ion–Polar Compound Interactions for Condensed Phase Simulation in the Polarizable Drude Force Field

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

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

Combining SILCS and Artificial Intelligence for High-Throughput Prediction of the Passive Permeability of Drug Molecules

GPU‐specific algorithms for improved solute sampling in grand canonical Monte Carlo simulations

Influence of Mg2+ Distribution on the Stability of Folded States of the Twister Ribozyme Revealed Using Grand Canonical Monte Carlo and Generative Deep Learning Enhanced Sampling

Drude Polarizable Lipid Force Field with Explicit Treatment of Long-Range Dispersion: Parametrization and Validation for Saturated and Monounsaturated Zwitterionic Lipids

Site Identification by Ligand Competitive Saturation-Biologics Approach for Structure-Based Protein Charge Prediction

Glycosidic α-linked mannopyranose disaccharides: an NMR spectroscopy and molecular dynamics simulation study employing additive and Drude polarizable force fields

Non-β Lactam Inhibitors of the Serine β-Lactamase blaCTX-M15 in Drug-Resistant Salmonella typhi

SILCS-RNA: Toward a Structure-Based Drug Design Approach for Targeting RNAs with Small Molecules

Preserving the Integrity of Empirical Force Fields

hERG Blockade Prediction by Combining Site Identification by Ligand Competitive Saturation and Physicochemical Properties

Collaborators (8)

Yiling Nan

Benoît Roux

Alexey Aleksandrov

David J. Weber

Wenbo Yu

Göran Widmalm

Alison Scott

Stephen W. Hoag

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