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Author Details

Rebecca C Wade
Center for Molecular Biology (ZMBH), Heidelberg University
1989
229
57
Andrej Sali (CM4AI)
PMIDPaper TitleJournal TitlePublished Year
36739436An engineered variant of MECR reductase reveals indispensability of long-chain acyl-ACPs for mitochondrial respiration.Nat Commun2023
37749228Comparative analysis of drug-salt-polymer interactions by experiment and molecular simulation improves biopharmaceutical performance.Commun Chem2023
36821400Scaling Protein-Water Interactions in the Martini 3 Coarse-Grained Force Field to Simulate Transmembrane Helix Dimers in Different Lipid Environments.J Chem Theory Comput2023
37244229Design, synthesis and biological evaluation of antiparasitic dinitroaniline-ether phospholipid hybrids.Bioorg Chem2023
36739436An engineered variant of MECR reductase reveals indispensability of long-chain acyl-ACPs for mitochondrial respiration.Nat Commun2023
37532679Molecular Dynamics Simulations of the Human Ecto-5'-Nucleotidase (h-ecto-5'-NT, CD73): Insights into Protein Flexibility and Binding Site Dynamics.J Chem Inf Model2023
37749228Comparative analysis of drug-salt-polymer interactions by experiment and molecular simulation improves biopharmaceutical performance.Commun Chem2023
37532679Molecular Dynamics Simulations of the Human Ecto-5'-Nucleotidase (h-ecto-5'-NT, CD73): Insights into Protein Flexibility and Binding Site Dynamics.J Chem Inf Model2023
37244229Design, synthesis and biological evaluation of antiparasitic dinitroaniline-ether phospholipid hybrids.Bioorg Chem2023
36821400Scaling Protein-Water Interactions in the Martini 3 Coarse-Grained Force Field to Simulate Transmembrane Helix Dimers in Different Lipid Environments.J Chem Theory Comput2023
34426652Cholenic acid derivative UniPR1331 impairs tumor angiogenesis via blockade of VEGF/VEGFR2 in addition to Eph/ephrin.Cancer Gene Ther2022
36157590Diffusion of small molecule drugs is affected by surface interactions and crowder proteins.iScience2022
36073204Anti-trypanosomatid structure-based drug design - lessons learned from targeting the folate pathway.Expert Opin Drug Discov2022
36133524Graphene BioFET sensors for SARS-CoV-2 detection: a multiscale simulation approach.Nanoscale Adv2022
35675511Multitarget, Selective Compound Design Yields Potent Inhibitors of a Kinetoplastid Pteridine Reductase 1.J Med Chem2022
35792600Combining hypothesis- and data-driven neuroscience modeling in FAIR workflows.Elife2022
36475542Destabilizers of the thymidylate synthase homodimer accelerate its proteasomal degradation and inhibit cancer growth.Elife2022
34426652Cholenic acid derivative UniPR1331 impairs tumor angiogenesis via blockade of VEGF/VEGFR2 in addition to Eph/ephrin.Cancer Gene Ther2022
35327415Development and Biological Characterization of a Novel Selective TrkA Agonist with Neuroprotective Properties against Amyloid Toxicity.Biomedicines2022
35675511Multitarget, Selective Compound Design Yields Potent Inhibitors of a Kinetoplastid Pteridine Reductase 1.J Med Chem2022
35792600Combining hypothesis- and data-driven neuroscience modeling in FAIR workflows.Elife2022
36475542Destabilizers of the thymidylate synthase homodimer accelerate its proteasomal degradation and inhibit cancer growth.Elife2022
36073204Anti-trypanosomatid structure-based drug design - lessons learned from targeting the folate pathway.Expert Opin Drug Discov2022
36133524Graphene BioFET sensors for SARS-CoV-2 detection: a multiscale simulation approach.Nanoscale Adv2022
36157590Diffusion of small molecule drugs is affected by surface interactions and crowder proteins.iScience2022
35327415Development and Biological Characterization of a Novel Selective TrkA Agonist with Neuroprotective Properties against Amyloid Toxicity.Biomedicines2022
33420418An electron transfer competent structural ensemble of membrane-bound cytochrome P450 1A1 and cytochrome P450 oxidoreductase.Commun Biol2021
34293303DNA sequence-dependent positioning of the linker histone in a nucleosome: A single-pair FRET study.Biophys J2021
34235490Ligand unbinding mechanisms and kinetics for T4 lysozyme mutants from Ï¿RAMD simulations.Curr Res Struct Biol2021
34063530A Bittersweet Computational Journey among Glycosaminoglycans.Biomolecules2021
33784462Brownian Dynamics Simulations of Proteins in the Presence of Surfaces: Long-Range Electrostatics and Mean-Field Hydrodynamics.J Chem Theory Comput2021
34197096Prediction of the Drug-Target Binding Kinetics for Flexible Proteins by Comparative Binding Energy Analysis.J Chem Inf Model2021
34136757A Blueprint for High Affinity SARS-CoV-2 Mpro Inhibitors from Activity-Based Compound Library Screening Guided by Analysis of Protein Dynamics.ACS Pharmacol Transl Sci2021
33759127A Protocol to Use Comparative Binding Energy Analysis to Estimate Drug-Target Residence Time.Methods Mol Biol2021
33497606Structure-kinetic relationship reveals the mechanism of selectivity of FAK inhibitors over PYK2.Cell Chem Biol2021
33420418An electron transfer competent structural ensemble of membrane-bound cytochrome P450 1A1 and cytochrome P450 oxidoreductase.Commun Biol2021
33402667Putative second hit rare genetic variants in families with seemingly GBA-associated Parkinson's disease.NPJ Genom Med2021
34495672G Protein-Coupled Receptor-Ligand Dissociation Rates and Mechanisms from Ï¿RAMD Simulations.J Chem Theory Comput2021
34494849Contact Map Fingerprints of Protein-Ligand Unbinding Trajectories Reveal Mechanisms Determining Residence Times Computed from Scaled Molecular Dynamics.J Chem Theory Comput2021
33759127A Protocol to Use Comparative Binding Energy Analysis to Estimate Drug-Target Residence Time.Methods Mol Biol2021
33784462Brownian Dynamics Simulations of Proteins in the Presence of Surfaces: Long-Range Electrostatics and Mean-Field Hydrodynamics.J Chem Theory Comput2021
33497606Structure-kinetic relationship reveals the mechanism of selectivity of FAK inhibitors over PYK2.Cell Chem Biol2021
34495672G Protein-Coupled Receptor-Ligand Dissociation Rates and Mechanisms from Ï¿RAMD Simulations.J Chem Theory Comput2021
34494849Contact Map Fingerprints of Protein-Ligand Unbinding Trajectories Reveal Mechanisms Determining Residence Times Computed from Scaled Molecular Dynamics.J Chem Theory Comput2021
34063530A Bittersweet Computational Journey among Glycosaminoglycans.Biomolecules2021
34293303DNA sequence-dependent positioning of the linker histone in a nucleosome: A single-pair FRET study.Biophys J2021
34235490Ligand unbinding mechanisms and kinetics for T4 lysozyme mutants from Ï¿RAMD simulations.Curr Res Struct Biol2021
34197096Prediction of the Drug-Target Binding Kinetics for Flexible Proteins by Comparative Binding Energy Analysis.J Chem Inf Model2021
34136757A Blueprint for High Affinity SARS-CoV-2 Mpro Inhibitors from Activity-Based Compound Library Screening Guided by Analysis of Protein Dynamics.ACS Pharmacol Transl Sci2021
33402667Putative second hit rare genetic variants in families with seemingly GBA-associated Parkinson's disease.NPJ Genom Med2021
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Collaborators

Neil J Bruce
Heidelberg Institute for Theoretical Studies (HITS)
Co-authored papers 11
Xiaofeng Yu
Deqing Hospital of Traditional Chinese Medicine
Co-authored papers 7
James Andrew McCammon
Co-authored papers 7
Jonathan C Fuller
Heidelberg Institute for Theoretical Studies (HITS)
Co-authored papers 6
Matthias Schlesner
University of Augsburg
Co-authored papers 3
Michael Nilges
Institut Pasteur
Co-authored papers 3
Nagarajan Paramasivam
National Center for Tumor Diseases (NCT), German Cancer Research Center (DKFZ)
Co-authored papers 3
Gideon Schreiber
Co-authored papers 3
Niklas Blomberg
Universitat Tubingen, Institut fur Arbeitsmedizin
Co-authored papers 2
Michael Sattler
Technical University of Munich, Institute of Structural Biology
Co-authored papers 2
Stefan Knapp
Institute of Pharmaceutical Chemistry, Goethe University
Co-authored papers 2
Robert M Stroud
University of California San Francisco
Co-authored papers 2
Jeanette Hellgren Kotaleski
Karolinska Institutet
Co-authored papers 2
Hartmut Oschkinat
Leibniz-Forschungsinstitut fur Molekulare Pharmakologie
Co-authored papers 2
Wolfgang M??ller
Heidelberg Institute for Theoretical Studies (HITS gGmbH)
Co-authored papers 2
Dirk Walther
Max Planck Institute of Molecular Plant Physiology
Co-authored papers 2
Stefan Wiemann
Co-authored papers 2
Marwin Segler
Westfalische Wilhelms-Universitat Munster, Organisch-Chemisches Institut
Co-authored papers 1
Ivan Anishchenko
University of Washington
Co-authored papers 1
Petras J Kundrotas
The University of Kansas
Co-authored papers 1
Eiichiro Ichiishi
International University of Health and Welfare (IUHV Hospital)
Co-authored papers 1
Rob Hooft van Huijsduijnen
Vrije Universiteit Amsterdam (VU)
Co-authored papers 1
Anisah W Ghoorah
University of Mauritius
Co-authored papers 1
Alice Dawson
University of Dundee
Co-authored papers 1
Zhiwei Ma
Dalton Cardiovascular Research Center, University of Missouri
Co-authored papers 1
Dmitri Beglov
Boston University
Co-authored papers 1
Jenny Chang-Claude
German Cancer Research Center (DKFZ)
Co-authored papers 1
Florian Leitner
Co-authored papers 1
Liming Qiu
Perelman School of Medicine, University of Pennsylvania
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Release 1.2