E-LIB Suche - Ergebnisse für: Ekesan, Şölen

1

Amber free energy tools: Interoperable software for free en..:

Tao, Yujun ; Giese, Timothy J. ; Ekesan, Şölen...
The Journal of Chemical Physics. 160 (2024) 22 - p. , 2024

Link: https://doi.org/10.1063/..

2

Software Infrastructure for Next-Generation QM/MM−ΔMLP Forc..:

Giese, Timothy J. ; Zeng, Jinzhe ; Lerew, Lauren...
The Journal of Physical Chemistry B. , 2024

Link: https://doi.org/10.1021/..

3

Surface-Accelerated String Method for Locating Minimum Free..:

Giese, Timothy J. ; Ekesan, Şölen ; McCarthy, Erika..
Journal of Chemical Theory and Computation. , 2024

Link: https://doi.org/10.1021/..

4

Catalytic mechanism and pH dependence of a methyltransferas..:

McCarthy, Erika ; Ekesan, Şölen ; Giese, Timothy J...
Nucleic Acids Research. 51 (2023) 9 - p. 4508-4518 , 2023

Link: https://doi.org/10.1093/..

5

Dissociative Transition State in Hepatitis Delta Virus Ribo..:

Weissman, Benjamin ; Ekesan, Şölen ; Lin, Hsuan-Chun...
Journal of the American Chemical Society. 145 (2023) 5 - p. 2830-2839 , 2023

Link: https://doi.org/10.1021/..

6

Combined QM/MM, Machine Learning Path Integral Approach to ..:

Giese, Timothy J. ; Zeng, Jinzhe ; Ekesan, Şölen.
Journal of Chemical Theory and Computation. 18 (2022) 7 - p. 4304-4317 , 2022

Link: https://doi.org/10.1021/..

7

Who stole the proton? Suspect general base guanine found wi..:

Ekesan, Şölen ; York, Darrin M.
Organic & Biomolecular Chemistry. 20 (2022) 31 - p. 6219-6230 , 2022

Link: https://doi.org/10.1039/..

8

RNA Electrostatics: How Ribozymes Engineer Active Sites to ..:

Ekesan, Şölen ; McCarthy, Erika ; Case, David A..
The Journal of Physical Chemistry B. 126 (2022) 32 - p. 5982-5990 , 2022

Link: https://doi.org/10.1021/..

9

Extension of the Variational Free Energy Profile and Multis..:

Giese, Timothy J. ; Ekesan, Şölen ; York, Darrin M.
The Journal of Physical Chemistry A. 125 (2021) 19 - p. 4216-4232 , 2021

Link: https://doi.org/10.1021/..

10

Development of Range-Corrected Deep Learning Potentials for..:

Zeng, Jinzhe ; Giese, Timothy J. ; Ekesan, Şölen.
Journal of Chemical Theory and Computation. 17 (2021) 11 - p. 6993-7009 , 2021

Link: https://doi.org/10.1021/..

11

Framework for Conducting and Analyzing Crystal Simulations ..:

Ekesan, Şölen ; York, Darrin M.
The Journal of Physical Chemistry B. 123 (2019) 22 - p. 4611-4624 , 2019

Link: https://doi.org/10.1021/..

12

An Ontology for Facilitating Discussion of Catalytic Strate..:

Bevilacqua, Philip C. ; Harris, Michael E. ; Piccirilli, Joseph A....
ACS Chemical Biology. 14 (2019) 6 - p. 1068-1076 , 2019

Link: https://doi.org/10.1021/..

13

Dynamical ensemble of the active state and transition state..:

Ekesan, Şölen ; York, Darrin M
Nucleic Acids Research. 47 (2019) 19 - p. 10282-10295 , 2019

Link: https://doi.org/10.1093/..

14

Magnetism and Bond Order in Diatomic Molecules Described by..:

Ekesan, Solen ; Lin, Damian Y. ; Herzfeld, Judith
The Journal of Physical Chemistry B. 120 (2016) 26 - p. 6264-6269 , 2016

Link: https://doi.org/10.1021/..

15

Exchange potentials for semi-classical electrons:

Herzfeld, Judith ; Ekesan, Solen
Physical Chemistry Chemical Physics. 18 (2016) 44 - p. 30748-30753 , 2016

Link: https://doi.org/10.1039/..