John L. Klepeis

Lawrence Livermore National Laboratory — United States

Biochemistry, Genetics and Molecular Biology · Life Sciences

32h-index16.2kcitations80works0.02yr avg
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Research Topics

Protein Structure and Dynamics(30), Enzyme Structure and Function(14), Advanced Optimization Algorithms Research(8), Parallel Computing and Optimization Techniques(7), Mass Spectrometry Techniques and Applications(7)

Publications80 total

Accurate parameterization of the kinetic energy functional for calculations using exact-exchange
The Journal of Chemical Physics·2021· 4 citedOpen Access
Anton 3
2021· 110 citedOpen Access
DESS66 and DESS66x8
2021Open Access
Quantum chemical benchmark databases of gold-standard dimer interaction energies
Scientific Data·2021· 103 citedOpen Access
DES15K
Zenodo (CERN European Organization for Nuclear Research)·2021Open Access
DES15K
Zenodo (CERN European Organization for Nuclear Research)·2021Open Access
DESS66 and DESS66x8
Zenodo (CERN European Organization for Nuclear Research)·2021Open Access
Donchev et al. extract_xyz
Figshare·2020Open Access
Efficient hyperparameter optimization by way of PAC-Bayes bound minimization
arXiv (Cornell University)·2020· 4 citedOpen Access
Donchev et al. DES5M
Figshare·2020Open Access
Donchev et al. COLUMNS
Figshare·2020Open Access
Donchev et al. DES370K
Figshare·2020Open Access
Donchev et al. LICENSE
Figshare·2020Open Access
Donchev et al. README
Figshare·2020Open Access
Donchev et al. DES15K
Figshare·2020Open Access
Donchev et al. DESS66
Figshare·2020Open Access
Donchev et al. DESS66x8
Figshare·2020Open Access
Datasets of Unusual Size: Benchmark Databases of Non-Covalent Interaction Energies of CCSD(T)/CBS Accuracy
Bulletin of the American Physical Society·2019
Improving the accuracy of Møller-Plesset perturbation theory with neural networks
The Journal of Chemical Physics·2017· 105 citedOpen Access
Assessing the accuracy of physical models used in protein-folding simulations: quantitative evidence from long molecular dynamics simulations
Current Opinion in Structural Biology·2014· 510 citedOpen Access
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Frequent Co-authors

Christodoulos A. Floudas(26), David E. Shaw(21), Ron O. Dror(18), Michael P. Eastwood(12), Yibing Shan(10), K. J. Bowers(9), John K. Salmon(9), Mark A. Moraes(8), István Kolossváry(7), J.P. Grossman(7), Paul Maragakis(6), Martin M. Deneroff(6), Jeffrey S. Kuskin(6), Richard H. Larson(6), Cliff Young(6), Brannon Batson(6), Douglas J. Ierardi(6), Brian Towles(6), Kresten Lindorff‐Larsen(5), Edmond Chow(5)