Cheney DL - Search Results

1

CLIFF: A component-based, machine-learned, intermolecular force field.

Schriber JB, Nascimento DR, Koutsoukas A, Spronk SA, Cheney DL, Sherrill CD. Schriber JB, et al. Among authors: cheney dl. J Chem Phys. 2021 May 14;154(18):184110. doi: 10.1063/5.0042989. J Chem Phys. 2021. PMID: 34241025

2

The Surprising Importance of Peptide Bond Contacts in Drug-Protein Interactions.

Parrish RM, Sitkoff DF, Cheney DL, Sherrill CD. Parrish RM, et al. Among authors: cheney dl. Chemistry. 2017 Jun 12;23(33):7887-7890. doi: 10.1002/chem.201701031. Epub 2017 May 23. Chemistry. 2017. PMID: 28378374

3

Improving Accuracy, Diversity, and Speed with Prime Macrocycle Conformational Sampling.

Sindhikara D, Spronk SA, Day T, Borrelli K, Cheney DL, Posy SL. Sindhikara D, et al. Among authors: cheney dl. J Chem Inf Model. 2017 Aug 28;57(8):1881-1894. doi: 10.1021/acs.jcim.7b00052. Epub 2017 Aug 8. J Chem Inf Model. 2017. PMID: 28727915

4

Assessment of Density Functional Methods for Geometry Optimization of Bimolecular van der Waals Complexes.

Sirianni DA, Alenaizan A, Cheney DL, Sherrill CD. Sirianni DA, et al. Among authors: cheney dl. J Chem Theory Comput. 2018 Jun 12;14(6):3004-3013. doi: 10.1021/acs.jctc.8b00114. Epub 2018 May 29. J Chem Theory Comput. 2018. PMID: 29763302

5

Approaches for machine learning intermolecular interaction energies and application to energy components from symmetry adapted perturbation theory.

Metcalf DP, Koutsoukas A, Spronk SA, Claus BL, Loughney DA, Johnson SR, Cheney DL, Sherrill CD. Metcalf DP, et al. Among authors: cheney dl. J Chem Phys. 2020 Feb 21;152(7):074103. doi: 10.1063/1.5142636. J Chem Phys. 2020. PMID: 32087645

6

AP-Net: An atomic-pairwise neural network for smooth and transferable interaction potentials.

Glick ZL, Metcalf DP, Koutsoukas A, Spronk SA, Cheney DL, Sherrill CD. Glick ZL, et al. Among authors: cheney dl. J Chem Phys. 2020 Jul 28;153(4):044112. doi: 10.1063/5.0011521. J Chem Phys. 2020. PMID: 32752707

7

Electron-Passing Neural Networks for Atomic Charge Prediction in Systems with Arbitrary Molecular Charge.

Metcalf DP, Jiang A, Spronk SA, Cheney DL, Sherrill CD. Metcalf DP, et al. Among authors: cheney dl. J Chem Inf Model. 2021 Jan 25;61(1):115-122. doi: 10.1021/acs.jcim.0c01071. Epub 2020 Dec 16. J Chem Inf Model. 2021. PMID: 33326247

8

Cartesian message passing neural networks for directional properties: Fast and transferable atomic multipoles.

Glick ZL, Koutsoukas A, Cheney DL, Sherrill CD. Glick ZL, et al. Among authors: cheney dl. J Chem Phys. 2021 Jun 14;154(22):224103. doi: 10.1063/5.0050444. J Chem Phys. 2021. PMID: 34241239

9

Optimized damping parameters for empirical dispersion corrections to symmetry-adapted perturbation theory.

Schriber JB, Sirianni DA, Smith DGA, Burns LA, Sitkoff D, Cheney DL, Sherrill CD. Schriber JB, et al. Among authors: cheney dl. J Chem Phys. 2021 Jun 21;154(23):234107. doi: 10.1063/5.0049745. J Chem Phys. 2021. PMID: 34241276

10

The influence of a solvent environment on direct non-covalent interactions between two molecules: A symmetry-adapted perturbation theory study of polarization tuning of π-π interactions by water.

Sirianni DA, Zhu X, Sitkoff DF, Cheney DL, Sherrill CD. Sirianni DA, et al. Among authors: cheney dl. J Chem Phys. 2022 May 21;156(19):194306. doi: 10.1063/5.0087302. J Chem Phys. 2022. PMID: 35597646

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