Davide Branduardi

Schrodinger (United States) — United States

Biochemistry, Genetics and Molecular Biology · Life Sciences

23h-index8.8kcitations45works2.02yr avg
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Research Topics

Protein Structure and Dynamics(15), Computational Drug Discovery Methods(8), Machine Learning in Materials Science(5), Microtubule and mitosis dynamics(4), Mass Spectrometry Techniques and Applications(4)

Publications45 total

Toward Automated Physics-Based Absolute Drug Residence Time Predictions
Journal of Chemical Information and Modeling·2025· 2 cited
Accelerating fragment-based drug discovery using grand canonical nonequilibrium candidate Monte Carlo
Nature Communications·2025· 2 citedOpen Access
De novo design of D-peptide ligands: Application to influenza virus hemagglutinin
Proceedings of the National Academy of Sciences·2025· 4 citedOpen Access
Towards automated physics-based absolute drug residence time predictions
2025· 2 citedOpen Access
Accelerating Fragment Based Drug Discovery using Grand Canonical Nonequilibrium Candidate Monte Carlo
2024Open Access
Supplementary Table, Figure and Methods from Quantitative Assessment of the Complex Dynamics of G<sub>1</sub>, S, and G<sub>2</sub>-M Checkpoint Activities
2023Open Access
Supplementary Table, Figure and Methods from Quantitative Assessment of the Complex Dynamics of G<sub>1</sub>, S, and G<sub>2</sub>-M Checkpoint Activities
2023Open Access
Data from Quantitative Assessment of the Complex Dynamics of G<sub>1</sub>, S, and G<sub>2</sub>-M Checkpoint Activities
2023Open Access
Data from Quantitative Assessment of the Complex Dynamics of G<sub>1</sub>, S, and G<sub>2</sub>-M Checkpoint Activities
2023Open Access
Enabling synthesis in fragment-based drug discovery (FBDD): microscale high-throughput optimisation of the medicinal chemist's toolbox reactions
RSC Medicinal Chemistry·2023· 11 citedOpen Access
Promoting transparency and reproducibility in enhanced molecular simulations
Nature Methods·2019· 1.2k citedOpen Access
CHAPTER 7. Cutting Edge Approaches to Structure-based Computational Modelling of Kinases
RSC drug discovery/RSC drug discovery series·2018
Atomic‐resolution dissection of the energetics and mechanism of isomerization of hydrated <scp>ATP</scp>‐<scp>M</scp>g<sup>2+</sup> through the <scp>SOMA</scp> string method
Journal of Computational Chemistry·2015· 10 cited
Free‐Energy Calculations with Metadynamics: Theory and Practice
Reviews in computational chemistry·2015· 104 cited
PLUMED 2: New feathers for an old bird
Computer Physics Communications·2013· 3.6k citedOpen Access
String Method for Calculation of Minimum Free-Energy Paths in Cartesian Space in Freely Tumbling Systems
Journal of Chemical Theory and Computation·2013· 48 cited
Discovery of a New Class of Highly Potent Inhibitors of Acid Ceramidase: Synthesis and Structure–Activity Relationship (SAR)
Journal of Medicinal Chemistry·2013· 52 citedOpen Access
Theoretical Insights into the Mechanism of Carbon Monoxide (CO) Release from CO‐Releasing Molecules
Chemistry - A European Journal·2012· 31 cited
Metadynamics with Adaptive Gaussians
Journal of Chemical Theory and Computation·2012· 300 citedOpen Access
COMPUTATIONAL INVESTIGATION ON SUBSTRATE UPTAKE AND RELEASE IN A GLUTAMATE TRANSPORTER
2012
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Frequent Co-authors

Michele Parrinello(19), Francesco Luigi Gervasio(13), Andrea Cavalli(11), Maurizio Recanatini(7), Massimiliano Bonomi(6), Giovanni Bussi(6), Monica Lupi(6), Giada Matera(6), Maurizio D’Incalci(6), Paolo Ubezio(6), Anna Berteotti(5), Paolo Cappella(5), Edoardo Cavallini(5), Claudia Natoli(5), Daniela Tomasoni(5), Matteo Masetti(4), Marco De Vivo(4), Valentina Colombo(4), Carlo Camilloni(3), Fabrizio Marinelli(3)