Efficient estimation of free energy differences from Monte Carlo data

• Doing More with Less: Accurate and Scalable Ligand Free Energy Calculations by Focusing on the Binding Site

  2026 Journal of Chemical Information and Modeling article Computer Science Computational Drug Discovery Methods Open access

  3

  citations
• Prospective Evaluation of Structure-Based Simulations Reveal Their Ability to Predict the Impact of Kinase Mutations on Inhibitor Binding

  2025 The Journal of Physical Chemistry B article Computer Science Computational Drug Discovery Methods Open access

  12

  citations
• Prospective evaluation of structure-based simulations reveal their ability to predict the impact of kinase mutations on inhibitor binding

  2024 bioRxiv (Cold Spring Harbor Laboratory) preprint Computer Science Computational Drug Discovery Methods Open access

  3

  citations
• Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors

  2023 Science article Computer Science Computational Drug Discovery Methods Open access

  191

  citations
• Free energies at QM accuracy from force fields via multimap targeted estimation

  2023 Proceedings of the National Academy of Sciences article Computer Science Computational Drug Discovery Methods Open access

  19

  citations
• Cross-linguistic differences in gender congruency effects: Evidence from meta-analyses

  2023 Journal of Memory and Language article Neuroscience Neurobiology of Language and Bilingualism Open access

  8

  citations
• Multimap targeted free energy estimation

  2023 arXiv (Cornell University) preprint Computer Science Computational Drug Discovery Methods Open access

  3

  citations
• Efficient Quantification of Lipid Packing Defect Sensing by Amphipathic Peptides: Comparing Martini 2 and 3 with CHARMM36

  2022 Journal of Chemical Theory and Computation article Biochemistry, Genetics and Molecular Biology Lipid Membrane Structure and Behavior Open access

  32

  citations
• Efficient quantification of lipid packing defect sensing by amphipathic peptides; comparing Martini 2 & 3 with CHARMM36

  2022 bioRxiv (Cold Spring Harbor Laboratory) preprint Biochemistry, Genetics and Molecular Biology Lipid Membrane Structure and Behavior Open access

  0

  citations
• Deciphering conformational selectivity in the A2A adenosine G protein-coupled receptor by free energy simulations

  2021 PLoS Computational Biology article Biochemistry, Genetics and Molecular Biology Receptor Mechanisms and Signaling Open access

  9

  citations
• Potent Inhibition of Nicotinamide N -Methyltransferase by Alkene-Linked Bisubstrate Mimics Bearing Electron Deficient Aromatics

  2021 Journal of Medicinal Chemistry article Biochemistry, Genetics and Molecular Biology Enzyme function and inhibition Open access cited by 1 patent

  68

  citations
• Identification of V6.51L as a selectivity hotspot in stereoselective A2B adenosine receptor antagonist recognition

  2021 Scientific Reports article Biochemistry, Genetics and Molecular Biology Adenosine and Purinergic Signaling Open access

  14

  citations
• Deciphering conformational selectivity in the A 2A adenosine G protein-coupled receptor by Free Energy simulations

  2021 bioRxiv (Cold Spring Harbor Laboratory) preprint Biochemistry, Genetics and Molecular Biology Receptor Mechanisms and Signaling Open access

  1

  citations
• Ligand Affinities within the Open-Boundary Molecular Mechanics/Coarse-Grained Framework (I): Alchemical Transformations within the Hamiltonian Adaptive Resolution Scheme

  2021 The Journal of Physical Chemistry B article Biochemistry, Genetics and Molecular Biology Protein Structure and Dynamics

  3

  citations
• Accurate Prediction of GPCR Ligand Binding Affinity with Free Energy Perturbation

  2020 Journal of Chemical Information and Modeling article Computer Science Computational Drug Discovery Methods cited by 4 patents

  88

  citations

15 results