Zero-shot protein stability prediction by inverse folding models: a free energy interpretation.
CoRR, June, 2025
Kermut: Composite kernel regression for protein variant effects.
Proceedings of the Advances in Neural Information Processing Systems 38: Annual Conference on Neural Information Processing Systems 2024, 2024
Both Reactivity and Accessibility Are Important in Cytochrome P450 Metabolism: A Combined DFT and MD Study of Fenamic Acids in BM3 Mutants.
J. Chem. Inf. Model., 2019
SMARTCyp 3.0: enhanced cytochrome P450 site-of-metabolism prediction server.
Bioinform., 2019
Mechanism of Cytochrome P450 17A1-Catalyzed Hydroxylase and Lyase Reactions.
J. Chem. Inf. Model., 2017
Density Functional Theory Study on the Formation of Reactive Benzoquinone Imines by Hydrogen Abstraction.
J. Chem. Inf. Model., 2015
Thermodynamic Characterization of New Positive Allosteric Modulators Binding to the Glutamate Receptor A2 Ligand-Binding Domain: Combining Experimental and Computational Methods Unravels Differences in Driving Forces.
J. Chem. Inf. Model., 2014
RS-Predictor Models Augmented with SMARTCyp Reactivities: Robust Metabolic Regioselectivity Predictions for Nine CYP Isozymes.
J. Chem. Inf. Model., 2012
A Robust Force Field Based Method for Calculating Conformational Energies of Charged Drug-Like Molecules.
J. Chem. Inf. Model., 2012
Binding affinities in the SAMPL3 trypsin and host-guest blind tests estimated with the MM/PBSA and LIE methods.
J. Comput. Aided Mol. Des., 2012
The SMARTCyp cytochrome P450 metabolism prediction server.
Bioinform., 2010
Virtual Screening and Prediction of Site of Metabolism for Cytochrome P450 1A2 Ligands.
J. Chem. Inf. Model., 2009
QSAR Models for the Human H<sup>+</sup>/Peptide Symporter, hPEPT1: Affinity Prediction Using Alignment-Independent Descriptors.
J. Chem. Inf. Model., 2008
A New Proof of Darboux's Theorem.
Am. Math. Mon., 2004
Docking and scoring of metallo-β-lactamases inhibitors.
J. Comput. Aided Mol. Des., 2004
Quantum chemical geometry optimizations in proteins using crystallographic raw data.
J. Comput. Chem., 2002
Binding of D- and L-captopril inhibitors to metallo--lactamase studied by polarizable molecular mechanics and quantum mechanics.
J. Comput. Chem., 2002