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John D. Chodera — most-cited papers & profile · AI for Science
← authors
·
overview
John D. Chodera
8
papers ·
604
citations
Google Scholar ↗
Semantic Scholar ↗
OpenAlex ↗
Most-cited papers
OpenMM 8: Molecular Dynamics Simulation with Machine Learning Potentials
2023 · 469 citations
Enhancing Protein-Ligand Binding Affinity Predictions using Neural Network Potentials
2024 · 51 citations
Nutmeg and SPICE: Models and Data for Biomolecular Machine Learning
2024 · 35 citations
SPICE, A Dataset of Drug-like Molecules and Peptides for Training Machine Learning Potentials
2022 · 13 citations
Machine-learned molecular mechanics force field for the simulation of protein-ligand systems and beyond
2023 · 13 citations
Spatial Attention Kinetic Networks with E(n)-Equivariance
2023 · 12 citations
EspalomaCharge: Machine learning-enabled ultra-fast partial charge assignment
2023 · 9 citations
NNP/MM: Accelerating molecular dynamics simulations with machine learning potentials and molecular mechanic
2022 · 2 citations
Top co-authors
Thomas E. Markland
· 5
Gianni De Fabritiis
· 4
Peter Eastman
· 4
Raimondas Galvelis
· 4
Yuanqing Wang
· 4
Benjamin P. Pritchard
· 2
Emilio Gallicchio
· 2
Iv\'an Pulido
· 2
Kenichiro Takaba
· 2
Michael M. Henry
· 2
Pavan Kumar Behara
· 2
Alejandro Varela‐Rial
· 1
Topics
Chemistry
Drug Discovery
Protein Science
Materials
Physics ML