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Engineering and Technology

D-Index
47
Citations
21177
World Ranking
4714
National Ranking
1347

Overview

Jeffery B. Klauda is affiliated with the University of Maryland, College Park in the United States. Their research spans primarily the fields of Biochemistry, Genetics, and Molecular Biology, with a significant focus on subfields such as Molecular Biology, Cell Biology, Computational Theory and Mathematics, Atomic and Molecular Physics and Optics, and Spectroscopy.

The scientist's work concentrates on several key topics including:

  • Lipid Membrane Structure and Behavior
  • Protein Structure and Dynamics
  • Computational Drug Discovery Methods
  • SARS-CoV-2 and COVID-19 Research
  • Bacteriophages and microbial interactions
  • RNA and protein synthesis mechanisms
  • Spectroscopy and Quantum Chemical Studies

Recent publications by Jeffery B. Klauda demonstrate a focus on molecular simulations, lipid force fields, and biochemical interactions. Selected recent papers include:

  • CHARMM-GUI Supports Hydrogen Mass Repartitioning and Different Protonation States of Phosphates in Lipopolysaccharides, 2021, Journal of Chemical Information and Modeling
  • CHARMM36 Lipid Force Field with Explicit Treatment of Long-Range Dispersion: Parametrization and Validation for Phosphatidylethanolamine, Phosphatidylglycerol, and Ether Lipids, 2021, Journal of Chemical Theory and Computation
  • Critical Sequence Hotspots for Binding of Novel Coronavirus to Angiotensin Converter Enzyme as Evaluated by Molecular Simulations, 2020, The Journal of Physical Chemistry B
  • Semi-automated Optimization of the CHARMM36 Lipid Force Field to Include Explicit Treatment of Long-Range Dispersion, 2021, Journal of Chemical Theory and Computation
  • Membrane permeability of small molecules from unbiased molecular dynamics simulations, 2020, The Journal of Chemical Physics

The frequent co-authors collaborating with Jeffery B. Klauda include Bernard R. Brooks, Mahdi Ghorbani, Yalun Yu, Richard W. Pastor, and Robert Allsopp. These collaborations span at least 10 to 21 joint publications, indicating sustained research partnerships.

Jeffery B. Klauda's work appears regularly in several scientific venues. The favored publication outlets include:

  • Biophysical Journal
  • The Journal of Physical Chemistry B
  • bioRxiv (Cold Spring Harbor Laboratory)
  • The Journal of Chemical Physics
  • Biochimica et Biophysica Acta (BBA) - Biomembranes

Best Publications

  • Update of the CHARMM All-Atom Additive Force Field for Lipids: Validation on Six Lipid Types

    Jeffery B. Klauda;Richard M. Venable;J. Alfredo Freites;Joseph W. O’Connor

  • CHARMM-GUI Input Generator for NAMD, Gromacs, Amber, Openmm, and CHARMM/OpenMM Simulations using the CHARMM36 Additive Force Field

    Jumin Lee;Xi Cheng;Jason M. Swails;Min Sun Yeom

  • CHARMM-GUI Membrane Builder Toward Realistic Biological Membrane Simulations

    Emilia L. Wu;Xi Cheng;Sunhwan Jo;Huan Rui

  • CHARMM-GUI Membrane Builder for Mixed Bilayers and Its Application to Yeast Membranes

    Sunhwan Jo;Joseph B. Lim;Jeffery B. Klauda;Wonpil Im

  • Global Distribution of Methane Hydrate in Ocean Sediment

    Jeffery B. Klauda;Stanley I. Sandler

  • A Fugacity Model for Gas Hydrate Phase Equilibria

    Jeffery B. Klauda and;Stanley I. Sandler

  • An ab initio study on the torsional surface of alkanes and its effect on molecular simulations of alkanes and a DPPC bilayer.

    Jeffery B. Klauda;Bernard R. Brooks;Alexander D. Mackerell;Richard M. Venable

  • Simulation-Based Methods for Interpreting X-Ray Data from Lipid Bilayers

    Jeffery B. Klauda;Norbert Kučerka;Bernard R. Brooks;Richard W. Pastor

  • Update of the cholesterol force field parameters in CHARMM.

    Joseph B. Lim;Brent Rogaski;Jeffery B. Klauda

  • Phase behavior of clathrate hydrates: a model for single and multiple gas component hydrates

    Jeffery B. Klauda;Stanley I. Sandler

  • CHARMM All-Atom Additive Force Field for Sphingomyelin: Elucidation of Hydrogen Bonding and of Positive Curvature

    Richard M. Venable;Alexander J. Sodt;Brent Rogaski;Huan Rui

  • CHARMM36 united atom chain model for lipids and surfactants.

    Sarah Lee;Alan Tran;Matthew Allsopp;Joseph B. Lim

  • Molecular Dynamics and NMR Spectroscopy Studies of E. coli Lipopolysaccharide Structure and Dynamics

    Emilia L. Wu;Olof Engström;Sunhwan Jo;Danielle Stuhlsatz

  • Improving the CHARMM force field for polyunsaturated fatty acid chains.

    Jeffery B. Klauda;Viviana Monje;Taehoon Kim;Wonpil Im

  • Cholesterol Flip-Flop: Insights from Free Energy Simulation Studies

    Sunhwan Jo;Huan Rui;Joseph B. Lim;Jeffery B. Klauda

  • Dynamical motions of lipids and a finite size effect in simulations of bilayers.

    Jeffery B. Klauda;Bernard R. Brooks;Richard W. Pastor

  • Rotation of Lipids in Membranes: Molecular Dynamics Simulation, 31P Spin-Lattice Relaxation, and Rigid-Body Dynamics

    Jeffery B. Klauda;Mary F. Roberts;Alfred G. Redfield;Bernard R. Brooks

  • Modeling Gas Hydrate Phase Equilibria in Laboratory and Natural Porous Media

    Jeffery B. Klauda;Stanley I. Sandler

  • CHARMM-GUI Supports Hydrogen Mass Repartitioning and Different Protonation States of Phosphates in Lipopolysaccharides.

    Ya Gao;Jumin Lee;Iain Peter Shand Smith;Hwayoung Lee

  • Long-range Lennard-Jones and electrostatic interactions in interfaces: application of the isotropic periodic sum method.

    Jeffery B. Klauda;Xiongwu Wu;Richard W. Pastor;Bernard R. Brooks

  • Predictions of gas hydrate phase equilibria and amounts in natural sediment porous media

    Jeffery B. Klauda;Stanley I. Sandler

  • Ab Initio Intermolecular Potentials for Gas Hydrates and Their Predictions

    Jeffery B. Klauda;Stanley I. Sandler

Frequent Co-Authors

Wonpil Im
Wonpil Im Lehigh University
Bernard R. Brooks
Bernard R. Brooks National Institutes of Health
Richard W. Pastor
Richard W. Pastor National Institutes of Health
Richard M. Venable
Richard M. Venable National Institutes of Health
Alexander D. MacKerell
Alexander D. MacKerell University of Maryland, Baltimore
Stanley I. Sandler
Stanley I. Sandler University of Delaware
Göran Widmalm
Göran Widmalm Stockholm University
Harish C. Pant
Harish C. Pant National Institutes of Health
Mikhail A. Anisimov
Mikhail A. Anisimov University of Maryland, College Park
Curt A. Richter
Curt A. Richter National Institute of Standards and Technology

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