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Johan Åqvist

Johan Åqvist

D-Index & Metrics

Chemistry

D-Index
75
Citations
18314
World Ranking
4495
National Ranking
50

Overview

Johan Åqvist is affiliated with Uppsala University in Sweden and specializes in the field of Biochemistry, Genetics and Molecular Biology. Their research encompasses multiple subfields including Molecular Biology, Materials Chemistry, Physiology, Organic Chemistry, and Biochemistry.

Their work primarily focuses on topics such as:

  • Protein Structure and Dynamics
  • Enzyme Structure and Function
  • Receptor Mechanisms and Signaling
  • Microbial Metabolic Engineering and Bioproduction
  • Enzyme Catalysis and Immobilization
  • Adenosine and Purinergic Signaling
  • Neuropeptides and Animal Physiology

Johan Åqvist has contributed to several scientific publications in notable venues. Frequent publication venues include:

  • Journal of Chemical Theory and Computation
  • Biochemistry
  • ACS Catalysis
  • Zenodo (CERN European Organization for Nuclear Research)
  • bioRxiv (Cold Spring Harbor Laboratory)

Selected recent papers authored or co-authored by Johan Åqvist include:

  • "Computer simulations explain the anomalous temperature optimum in a cold-adapted enzyme," 2020, Nature Communications
  • "3,4-Dihydropyrimidin-2(1H)-ones as Antagonists of the Human A2B Adenosine Receptor: Optimization, Structure-Activity Relationship Studies, and Enantiospecific Recognition," 2020, Journal of Medicinal Chemistry
  • "Hidden Conformational States and Strange Temperature Optima in Enzyme Catalysis," 2020, Biochemistry
  • "X-Ray Crystallography and Free Energy Calculations Reveal the Binding Mechanism of A2A Adenosine Receptor Antagonists," 2020, Angewandte Chemie International Edition
  • "Structure and mechanism of a phage-encoded SAM lyase revises catalytic function of enzyme family," 2021, eLife

Their research collaborations include frequent co-authorship with other scientists such as Hugo Gutiérrez-de-Terán, Florian van der Ent, Bjørn Olav Brandsdal, Bjarte Aarmo Lund, and Miha Purg, indicating active engagement in collaborative research efforts.

Best Publications

  • A New Method for Predicting Binding Affinity in Computer-Aided Drug Design

    Johan Åqvist;Carmen Medina;Jan-Erik Samuelsson

  • Simulation of enzyme reactions using valence bond force fields and other hybrid quantum/classical approaches

    Johan Åqvist;Arieh Warshel

  • Ligand binding affinity prediction by linear interaction energy methods

    Tomas Hansson;John Marelius;Johan Åqvist

  • Electrostatic energy and macromolecular function.

    and A Warshel;J Aqvist

  • Molecular Dynamics Simulations of Water and Biomolecules with a Monte Carlo Constant Pressure Algorithm

    Johan Åqvist;Petra Wennerström;Martin Nervall;Sinisa Bjelic

  • Ion permeation mechanism of the potassium channel

    Johan Åqvist;Victor Luzhkov;Victor Luzhkov

  • The three-dimensional structure of retinol-binding protein.

    M.E. Newcomer;T.A. Jones;J. Aqvist;J. Sundelin

  • Ligand Binding Affinities from MD Simulations

    Johan Aqvist;Victor B Luzhkov;Bjørn O Brandsdal

  • Q: a molecular dynamics program for free energy calculations and empirical valence bond simulations in biomolecular systems

    John Marelius;Karin Kolmodin;Isabella Feierberg;Johan Åqvist

  • Free energy calculations and ligand binding.

    BjØrn O. Brandsdal;Fredrik Österberg;Martin Almlöf;Isabella Feierberg

  • Dipoles localized at helix termini of proteins stabilize charges.

    Johan Aqvist;Hartmut Luecke;Florante A. Quiocho;Arieh Warshel

  • The linear interaction energy method for predicting ligand binding free energies.

    Johan Aqvist;John Marelius

  • Mechanism of peptide bond synthesis on the ribosome.

    Stefan Trobro;Johan Åqvist

  • Estimation of binding free energies for HIV proteinase inhibitors by molecular dynamics simulations.

    Tomas Hansson;Johan Åqvist

  • Enzymes work by solvation substitution rather than by desolvation.

    Arieh Warshel;Johan Aqvist;Steve Creighton

  • A molecular dynamics study of the C-terminal fragment of the L7/L12 ribosomal protein. Secondary structure motion in a 150 picosecond trajectory.

    J. Åqvist;W.F. van Gunsteren;M. Leijonmarck;O. Tapia

  • Mechanistic alternatives in phosphate monoester hydrolysis: What conclusions can be drawn from available experimental data?

    Johan Åqvist;Karin Kolmodin;Jan Florian;Arieh Warshel

  • Calculation of absolute binding free energies for charged ligands and effects of long‐range electrostatic interactions

    Johan ÅQvist

  • Force Field Independent Metal Parameters Using a Nonbonded Dummy Model

    Fernanda Duarte;Paul Bauer;Alexandre Barrozo;Beat Anton Amrein

  • Cyclic HIV-1 Protease Inhibitors Derived from Mannitol: Synthesis, Inhibitory Potencies, and Computational Predictions of Binding Affinities

    Hultén J;Bonham Nm;Nillroth U;Hansson T

Frequent Co-Authors

Anders Hallberg
Anders Hallberg Uppsala University
Arieh Warshel
Arieh Warshel University of Southern California
Mats Larhed
Mats Larhed Uppsala University
Dan I. Andersson
Dan I. Andersson Uppsala University
Ben M. Dunn
Ben M. Dunn University of Florida
T.A. Jones
T.A. Jones Uppsala University
Bruno Canard
Bruno Canard Aix-Marseille University
Siew Yeen Chai
Siew Yeen Chai Monash University
Fahmi Himo
Fahmi Himo Stockholm University
Bertil Samuelsson
Bertil Samuelsson Stockholm University

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