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Literature DB >> 25843427

Energy-Based Molecular Fragmentation Methods.

Michael A Collins¹, Ryan P A Bettens².

Abstract

Year: 2015 PMID： 25843427 DOI： 10.1021/cr500455b

Source DB: PubMed Journal: Chem Rev ISSN： 0009-2665 Impact factor: 60.622

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14 in total

1. Benchmark fragment-based (1)H, (13)C, (15)N and (17)O chemical shift predictions in molecular crystals.

Authors: Joshua D Hartman; Ryan A Kudla; Graeme M Day; Leonard J Mueller; Gregory J O Beran
Journal: Phys Chem Chem Phys Date: 2016-07-19 Impact factor: 3.676

2. Computational Approach to Molecular Catalysis by 3d Transition Metals: Challenges and Opportunities.

Authors: Konstantinos D Vogiatzis; Mikhail V Polynski; Justin K Kirkland; Jacob Townsend; Ali Hashemi; Chong Liu; Evgeny A Pidko
Journal: Chem Rev Date: 2018-10-30 Impact factor: 60.622

3. Quantum mechanical force fields for condensed phase molecular simulations.

Authors: Timothy J Giese; Darrin M York
Journal: J Phys Condens Matter Date: 2017-08-17 Impact factor: 2.333

4. The electrostatic embedding contribution to DFT calculations of ligand-amino acid residues interaction.

Authors: Tamires C da Silva Ribeiro; Marcelo L Lyra; Vinícius Manzoni
Journal: J Mol Model Date: 2018-07-19 Impact factor: 1.810

5. SAMPL7 TrimerTrip host-guest binding poses and binding affinities from spherical-coordinates-biased simulations.

Authors: Zhaoxi Sun
Journal: J Comput Aided Mol Des Date: 2020-08-10 Impact factor: 3.686

6. The Impact of Electron Correlation on Describing QM/MM Interactions in the Attendant Molecular Dynamics Simulations of CO in Myoglobin.

Authors: Xianwei Wang; Chenhui Lu; Maoyou Yang
Journal: Sci Rep Date: 2020-05-22 Impact factor: 4.379

Energy-Based Molecular Fragmentation Methods.

1. Benchmark fragment-based (1)H, (13)C, (15)N and (17)O chemical shift predictions in molecular crystals.

2. Computational Approach to Molecular Catalysis by 3d Transition Metals: Challenges and Opportunities.

3. Quantum mechanical force fields for condensed phase molecular simulations.

4. The electrostatic embedding contribution to DFT calculations of ligand-amino acid residues interaction.

5. SAMPL7 TrimerTrip host-guest binding poses and binding affinities from spherical-coordinates-biased simulations.

6. The Impact of Electron Correlation on Describing QM/MM Interactions in the Attendant Molecular Dynamics Simulations of CO in Myoglobin.

7. An Ab Initio QM/MM Study of the Electrostatic Contribution to Catalysis in the Active Site of Ketosteroid Isomerase.

8. A quantum mechanical computational method for modeling electrostatic and solvation effects of protein.

9. A Force Balanced Fragmentation Method for ab Initio Molecular Dynamic Simulation of Protein.

10. fragHAR: towards ab initio quantum-crystallographic X-ray structure refinement for polypeptides and proteins.