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Chemistry

D-Index
88
Citations
31565
World Ranking
2261
National Ranking
810

Overview

Michael K. Gilson is affiliated with the University of California, San Diego in the United States. Their research primarily focuses on the intersection of Biochemistry, Genetics, and Molecular Biology, with significant contributions spanning several subfields including Molecular Biology, Materials Chemistry, Computational Theory and Mathematics, Atomic and Molecular Physics and Optics, and Spectroscopy.

Their work emphasizes a range of scientific topics including Protein Structure and Dynamics, Computational Drug Discovery Methods, Spectroscopy and Quantum Chemical Studies, Machine Learning in Materials Science, Enzyme Structure and Function, Mass Spectrometry Techniques and Applications, and vaccines and immunoinformatics approaches.

Recent notable publications by Michael K. Gilson include the following:

  • Non-bonded force field model with advanced restrained electrostatic potential charges (RESP2), 2020, Communications Chemistry
  • Development and Benchmarking of Open Force Field v1.0.0-the Parsley Small-Molecule Force Field, 2021, Journal of Chemical Theory and Computation
  • Development and Benchmarking of Open Force Field 2.0.0: The Sage Small Molecule Force Field, 2023, Journal of Chemical Theory and Computation
  • The SAMPL6 SAMPLing challenge: assessing the reliability and efficiency of binding free energy calculations, 2020, Journal of Computer-Aided Molecular Design
  • D3R grand challenge 4: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies, 2020, Journal of Computer-Aided Molecular Design

The frequent co-authors associated with Michael K. Gilson include:

  • David L. Mobley
  • John D. Chodera
  • Jeffrey Wagner
  • Michael R. Shirts
  • Lee-Ping Wang

Michael K. Gilson's research outputs have appeared most frequently in these publication venues:

  • Journal of Chemical Theory and Computation (13 publications)
  • Biophysical Journal (6 publications)
  • Journal of Computer-Aided Molecular Design (5 publications)
  • Journal of Chemical Information and Modeling (5 publications)
  • bioRxiv (Cold Spring Harbor Laboratory) (5 publications)

Best Publications

  • BindingDB in 2015: A public database for medicinal chemistry, computational chemistry and systems pharmacology.

    Michael K. Gilson;Tiqing Liu;Michael Baitaluk;George Nicola

  • The statistical-thermodynamic basis for computation of binding affinities: a critical review.

    M.K. Gilson;J.A. Given;B.L. Bush;J.A. McCammon

  • Calculating the electrostatic potential of molecules in solution: Method and error assessment

    Michael K. Gilson;Kim A. Sharp;Barry H. Honig

  • Calculation of protein-ligand binding affinities.

    Michael K Gilson;Huan-Xiang Zhou

  • Calculation of the total electrostatic energy of a macromolecular system: Solvation energies, binding energies, and conformational analysis

    Michael K. Gilson;Barry Honig

  • Prediction of pH-dependent properties of proteins.

    Antosiewicz J;McCammon Ja;Gilson Mk

  • Electrostatics and diffusion of molecules in solution: simulations with the University of Houston Brownian dynamics program

    Jeffry D. Madura;James M. Briggs;Rebecca C. Wade;Malcolm E. Davis

  • A synthetic host-guest system achieves avidin-biotin affinity by overcoming enthalpy-entropy compensation.

    Mikhail V. Rekharsky;Tadashi Mori;Cheng Yang;Young Ho Ko

  • The dielectric constant of a folded protein.

    Michael K. Gilson;Barry H. Honig

  • The determinants of pKas in proteins.

    Antosiewicz J;McCammon Ja;Gilson Mk

  • Accelerated Poisson-Boltzmann calculations for static and dynamic systems.

    Ray Luo;Laurent David;Michael K. Gilson

  • Calculation of electrostatic potentials in an enzyme active site

    Michael K. Gilson;Barry H. Honig

  • Ligand configurational entropy and protein binding.

    Chia-en A. Chang;Wei Chen;Michael K. Gilson

  • New Ultrahigh Affinity Host−Guest Complexes of Cucurbit[7]uril with Bicyclo[2.2.2]octane and Adamantane Guests: Thermodynamic Analysis and Evaluation of M2 Affinity Calculations

    Sarvin Moghaddam;Cheng Yang;Mikhail Rekharsky;Young Ho Ko

  • On the calculation of electrostatic interactions in proteins

    Michael K. Gilson;Alexander Rashin;Richard Fine;Richard Fine;Barry Honig

  • Computation of electrostatic forces on solvated molecules using the Poisson-Boltzmann equation

    Michael K. Gilson;Malcolm E. Davis;Brock A. Luty;J. Andrew McCammon

  • Theory of free energy and entropy in noncovalent binding.

    Huan-Xiang Zhou;Michael K. Gilson

  • Predicting Binding Free Energies: Frontiers and Benchmarks.

    David L. Mobley;Michael K. Gilson

  • Energetics of charge-charge interactions in proteins.

    Michael K. Gilson;Barry H. Honig

  • Open "Back Door" in a Molecular Dynamics Simulation of Acetylcholinesterase

    M. K. Gilson;T. P. Straatsma;J. A. McCammon;D. R. Ripoll

  • The Statistical-Thermodynamic Basis for Computation of Binding Affinities

    M K. Gilson;J A. Given;B L. Bush;J A. McCammon

Frequent Co-Authors

Celia A. Schiffer
Celia A. Schiffer University of Massachusetts Chan Medical School
Barry Honig
Barry Honig Columbia University
John D. Chodera
John D. Chodera Memorial Sloan Kettering Cancer Center
Ray Luo
Ray Luo University of California, Irvine
Stephen K. Burley
Stephen K. Burley Rutgers, The State University of New Jersey
J. Andrew McCammon
J. Andrew McCammon University of California, San Diego
Wei Chen
Wei Chen Northwestern University
Tariq M. Rana
Tariq M. Rana University of California, San Diego
Nathan C. Gianneschi
Nathan C. Gianneschi Northwestern University

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