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Chemistry

D-Index
83
Citations
20980
World Ranking
3005
National Ranking
223

Biology and Biochemistry

D-Index
81
Citations
21266
World Ranking
3936
National Ranking
290

Overview

Rebecca C. Wade is affiliated with the Heidelberg Institute for Theoretical Studies in Germany. Their research primarily focuses on the field of Biochemistry, Genetics, and Molecular Biology with a significant emphasis on Molecular Biology. They have also contributed to Computational Theory and Mathematics, Cellular and Molecular Neuroscience, Materials Chemistry, and Infectious Diseases.

The main topics covered in their research include:

  • Protein Structure and Dynamics
  • Computational Drug Discovery Methods
  • Receptor Mechanisms and Signaling
  • Lipid Membrane Structure and Behavior
  • Enzyme Structure and Function
  • RNA and protein synthesis mechanisms
  • S100 Proteins and Annexins

Their publication record includes papers in prominent venues such as Zenodo (CERN European Organization for Nuclear Research), bioRxiv (Cold Spring Harbor Laboratory), Biophysical Journal, Journal of Chemical Theory and Computation, and Journal of Chemical Information and Modeling.

Recent notable papers authored by Rebecca C. Wade include:

  • "A workflow for exploring ligand dissociation from a macromolecule: Efficient random acceleration molecular dynamics simulation and interaction fingerprint analysis of ligand trajectories," 2020, The Journal of Chemical Physics
  • "Recent progress in molecular simulation methods for drug binding kinetics," 2020, Current Opinion in Structural Biology
  • "The binding of heparin to spike glycoprotein inhibits SARS-CoV-2 infection by three mechanisms," 2021, Journal of Biological Chemistry
  • "Structure-kinetic relationship reveals the mechanism of selectivity of FAK inhibitors over PYK2," 2021, Cell chemical biology
  • "A Blueprint for High Affinity SARS-CoV-2 Mpro Inhibitors from Activity-Based Compound Library Screening Guided by Analysis of Protein Dynamics," 2021, ACS Pharmacology & Translational Science

The scientist collaborates frequently with several coauthors, including:

  • Daria B. Kokh
  • Ariane Nunes-Alves
  • Goutam Mukherjee
  • Giulia Paiardi
  • Christina Athanasiou

Best Publications

  • 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

  • New hydrogen-bond potentials for use in determining energetically favorable binding sites on molecules of known structure.

    David N. A. Boobbyer;Peter J. Goodford;Peter M. McWhinnie;Rebecca C. Wade

  • Protein Binding Pocket Dynamics.

    Antonia Stank;Daria B. Kokh;Jonathan C. Fuller;Rebecca C. Wade;Rebecca C. Wade

  • The ins and outs of cytochrome P450s

    Vlad Cojocaru;Peter J. Winn;Rebecca C. Wade

  • Crucial HSP70 co-chaperone complex unlocks metazoan protein disaggregation

    Nadinath B. Nillegoda;Janine Kirstein;Anna Szlachcic;Mykhaylo Berynskyy

  • Allostery in Its Many Disguises: From Theory to Applications

    Shoshana J. Wodak;Emanuele Paci;Nikolay V. Dokholyan;Nikolay V. Dokholyan;Igor N. Berezovsky

  • Simulation of the diffusional association of barnase and barstar.

    R.R. Gabdoulline;R.C. Wade

  • Improving the Continuum Dielectric Approach to Calculating pKas of Ionizable Groups in Proteins

    Eugene Demchuk;Rebecca C. Wade

  • Prediction of drug binding affinities by comparative binding energy analysis

    A R Ortiz;M T Pisabarro;F Gago;R C Wade

  • Redesigning Dehalogenase Access Tunnels as a Strategy for Degrading an Anthropogenic Substrate.

    Martina Pavlova;Martin Klvana;Zbynek Prokop;Radka Chaloupkova

  • How do substrates enter and products exit the buried active site of cytochrome P450cam? 1. Random expulsion molecular dynamics investigation of ligand access channels and mechanisms.

    Susanna K Lüdemann;Valère Lounnas;Rebecca C Wade

  • Protein conformational flexibility modulates kinetics and thermodynamics of drug binding.

    Marta Amaral;D. B. Kokh;J. Bomke;A. Wegener

  • Protein-protein association: investigation of factors influencing association rates by brownian dynamics simulations.

    Razif R. Gabdoulline;Rebecca C. Wade

  • Electrostatic steering and ionic tethering in enzyme–ligand binding: Insights from simulations

    Rebecca C. Wade;Razif R. Gabdoulline;Susanna K. Lüdemann;Valère Lounnas

  • Computational approaches to identifying and characterizing protein binding sites for ligand design.

    Stefan Henrich;Outi M. H. Salo-Ahen;Bingding Huang;Friedrich F. Rippmann

  • Estimation of Drug-Target Residence Times by tau-Random Acceleration Molecular Dynamics Simulations.

    Daria B. Kokh;Marta Amaral;Joerg Bomke;Ulrich Grädler

  • Modeling and simulation of protein–surface interactions: achievements and challenges

    Musa Ozboyaci;Daria B. Kokh;Stefano Corni;Rebecca C. Wade

  • Biomolecular diffusional association.

    Razif R. Gabdoulline;Rebecca C. Wade

  • Further development of hydrogen bond functions for use in determining energetically favorable binding sites on molecules of known structure. 1. Ligand probe groups with the ability to form two hydrogen bonds

    Rebecca C. Wade;Kevin J. Clark;Peter J. Goodford

  • Molecular Docking Using Surface Complementarity

    Vladimir Sobolev;Rebecca C. Wade;Gert Vriend;Marvin Edelman

  • Computer simulation of protein-protein association kinetics: acetylcholinesterase-fasciculin.

    A H Elcock;R R Gabdoulline;R C Wade;J A McCammon

  • Brownian dynamics simulation of protein-protein diffusional encounter.

    Razif R. Gabdoulline;Rebecca C. Wade

Frequent Co-Authors

Bernd Bukau
Bernd Bukau Heidelberg University
Stefano Mangani
Stefano Mangani University of Siena
J. Andrew McCammon
J. Andrew McCammon University of California, San Diego
Stefan Knapp
Stefan Knapp Goethe University Frankfurt
Paul Brennan
Paul Brennan International Agency For Research On Cancer
Yuji Nagata
Yuji Nagata Tohoku University
Gabriele Cruciani
Gabriele Cruciani University of Perugia
Paolo Carloni
Paolo Carloni Forschungszentrum Jülich
Erik Lindahl
Erik Lindahl Stockholm University
Jeffry D. Madura
Jeffry D. Madura Duquesne University

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