Description of Phosphate Hydrolysis Reactions with the Self-Consistent-Charge Density-Functional-Tight-Binding (SCC-DFTB) Theory. 1. Parameterization-Reference-Cited by-同舟云学术

Description of Phosphate Hydrolysis Reactions with the Self-Consistent-Charge Density-Functional-Tight-Binding (SCC-DFTB) Theory. 1. Parameterization

Published:2008-11-06 Issue:12 Volume:4 Page:2067-2084
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Yang Yang¹,Yu Haibo¹,York Darrin¹,Elstner Marcus¹,Cui Qiang¹

Affiliation:

1. Department of Chemistry and Theoretical Chemistry Institute, University of Wisconsin, Madison, 1101 University Avenue, Madison, Wisconsin 53706, Department of Chemistry, University of Minnesota, 207 Pleasant St. SE, Minneapolis, Minnesota 55455, and Department of Physical and Theoretical Chemistry, TU Braunschweig, Hans-Sommer-Strasse 10, D-38106 Braunschweig, Germany

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct800330d

Reference102 articles.

1. Why Nature Chose Phosphates

2. The Way Things Move: Looking Under the Hood of Molecular Motor Proteins

3. A Primer on Python for Life Science Researchers

4. Extensive Conformational Transitions Are Required to Turn On ATP Hydrolysis in Myosin

Cited by 88 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. CHARMM-GUI QM/MM Interfacer for a Quantum Mechanical and Molecular Mechanical (QM/MM) Simulation Setup: 1. Semiempirical Methods;Journal of Chemical Theory and Computation;2024-06-10

2. Wide Transition-State Ensemble as Key Component for Enzyme Catalysis;2024-06-06

3. Prebiotic chemical reactivity in solution with quantum accuracy and microsecond sampling using neural network potentials;Proceedings of the National Academy of Sciences;2024-05-29

4. Degradation of Tolonium Chloride Dye by Phosphate Ion in Aqueous Acidic Solution: Kinetic Approach;Journal of the Turkish Chemical Society Section A: Chemistry;2024-05-15

5. Polarity profiling of porous architectures: solvatochromic dye encapsulation in metal–organic frameworks;Journal of Materials Chemistry C;2024