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Chemistry

D-Index
92
Citations
53664
World Ranking
1836
National Ranking
679

Overview

Jiali Gao is a researcher affiliated with the University of Minnesota in the United States. Their scientific contributions primarily lie within the domain of Biochemistry, Genetics, and Molecular Biology, with a significant focus on Atomic and Molecular Physics, and Optics. Their research also extends to Molecular Biology, Materials Chemistry, Physical and Theoretical Chemistry, and Electrical and Electronic Engineering.

The main topics in Gao's work encompass advanced chemical physics studies, spectroscopy and quantum chemical studies, photochemistry and electron transfer studies, protein structure and dynamics, molecular junctions and nanostructures, CO2 reduction techniques and catalysts, and catalysis and oxidation reactions.

Gao has published extensively in notable scientific venues. The most frequent publication outlets include:

  • Journal of Chemical Theory and Computation
  • The Journal of Physical Chemistry Letters
  • The Journal of Physical Chemistry B
  • The Journal of Chemical Physics
  • Physical Chemistry Chemical Physics

Their recent papers demonstrate involvement in diverse research areas. Selected papers include:

  • "Enhanced receptor binding of SARS-CoV-2 through networks of hydrogen-bonding and hydrophobic interactions" (2020, Proceedings of the National Academy of Sciences)
  • "DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science" (2022, Physical Chemistry Chemical Physics)
  • "CHARMM at 45: Enhancements in Accessibility, Functionality, and Speed" (2024, The Journal of Physical Chemistry B)
  • "Multistate Density Functional Theory of Excited States" (2022, The Journal of Physical Chemistry Letters)
  • "Dynamical and allosteric regulation of photoprotection in light harvesting complex II" (2020, Science China Chemistry)

Frequent co-authors collaborating with Gao include:

  • Yingjie Wang
  • Ruoqi Zhao
  • Yangyi Lu
  • Jun Zhang
  • Meiyi Liu

Best Publications

  • All-atom empirical potential for molecular modeling and dynamics studies of proteins.

    A. D. MacKerell;D. Bashford;M. Bellott;R. L. Dunbrack

  • CHARMM: the biomolecular simulation program.

    B. R. Brooks;C. L. Brooks;A. D. Mackerell;L. Nilsson

  • How Enzymes Work: Analysis by Modern Rate Theory and Computer Simulations

    Mireia Garcia-Viloca;Jiali Gao;Martin Karplus;Martin Karplus;Donald G. Truhlar

  • Quantum mechanical methods for enzyme kinetics

    Jiali Gao;Donald G. Truhlar

  • A priori evaluation of aqueous polarization effects through Monte Carlo QM-MM simulations

    Jiali Gao;Xinfu Xia

  • Methods and Applications of Combined Quantum Mechanical and Molecular Mechanical Potentials

    Jiali Gao

  • Hybrid Quantum and Molecular Mechanical Simulations: An Alternative Avenue to Solvent Effects in Organic Chemistry

    Jiali Gao

  • A generalized hybrid orbital (GHO) method for the treatment of boundary atoms in combined QM/MM calculations

    Jiali Gao;Patricia Amara;Cristobal Alhambra;Martin J. Field

  • Mechanisms and free energies of enzymatic reactions.

    Jiali Gao;Shuhua Ma;Dan T. Major;Kwangho Nam

  • Energy decomposition analysis of intermolecular interactions using a block-localized wave function approach

    Yirong Mo;Jiali Gao;Sigrid D. Peyerimhoff

  • Monte Carlo simulations of the hydration of ammonium and carboxylate ions

    William L. Jorgensen;Jiali Gao

  • Unbiased screen for interactors of leucine-rich repeat kinase 2 supports a common pathway for sporadic and familial Parkinson disease

    A. Beilina;I. N. Rudenko;A. Kaganovich;L. Civiero

  • Multidimensional tunneling, recrossing, and the transmission coefficient for enzymatic reactions.

    Jingzhi Pu;Jiali Gao;Donald G. Truhlar

  • The Methionine-aromatic motif plays a unique role in stabilizing protein structure

    Christopher C. Valley;Alessandro Cembran;Jason D. Perlmutter;Andrew K. Lewis

  • Hidden thermodynamics of mutant proteins: a molecular dynamics analysis.

    Jiali Gao;Krzysztof Kuczera;Bruce Tidor;Martin Karplus

  • The quantum coherent mechanism for singlet fission: experiment and theory

    Wai Lun Chan;Timothy C. Berkelbach;Makenzie R. Provorse;Nicholas R. Monahan

  • An Efficient Linear-Scaling Ewald Method for Long-Range Electrostatic Interactions in Combined QM/MM Calculations.

    Kwangho Nam;Jiali Gao;Darrin M. York

  • Toward a Molecular Orbital Derived Empirical Potential for Liquid Simulations

    Jiali Gao

  • Enhanced receptor binding of SARS-CoV-2 through networks of hydrogen-bonding and hydrophobic interactions.

    Yingjie Wang;Meiyi Liu;Jiali Gao

  • Cis-trans energy difference for the peptide bond in the gas phase and in aqueous solution

    William L. Jorgensen;Jiali. Gao

  • Electrostatic stress in catalysis: structure and mechanism of the enzyme orotidine monophosphate decarboxylase.

    Ning Wu;Yirong Mo;Jiali Gao;Emil F. Pai

Frequent Co-Authors

Donald G. Truhlar
Donald G. Truhlar University of Minnesota
Yirong Mo
Yirong Mo Western Michigan University
Gianluigi Veglia
Gianluigi Veglia University of Minnesota
Dan Thomas Major
Dan Thomas Major Bar-Ilan University
William L. Jorgensen
William L. Jorgensen Yale University
Martin Karplus
Martin Karplus Harvard University
Susan S. Taylor
Susan S. Taylor University of California, San Diego
Darrin M. York
Darrin M. York Rutgers, The State University of New Jersey
Modesto Orozco
Modesto Orozco University of Barcelona
Martin J. Field
Martin J. Field Centre national de la recherche scientifique, CNRS

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