Reliable and Accurate Prediction of Single-Residue pKa Values through Free Energy Perturbation Calculations
Dilek Coskun
1
,
Wei Chen
1
,
Anthony J. Clark
1
,
Chao Lu
1
,
Edward Harder
1
,
Lingle Wang
1
,
Richard A. Friesner
2
,
Edward B Miller
1
1
Schrödinger, Inc., 1540 Broadway, New York, New York10036, United States
|
Publication type: Journal Article
Publication date: 2022-11-16
scimago Q1
wos Q1
SJR: 1.482
CiteScore: 9.8
Impact factor: 5.5
ISSN: 15499618, 15499626
PubMed ID:
36384001
Found
Nothing found, try to update filter.
Found
Nothing found, try to update filter.
Top-30
Journals
|
1
2
3
4
|
|
|
Journal of Chemical Theory and Computation
4 publications, 21.05%
|
|
|
Journal of Physical Chemistry B
2 publications, 10.53%
|
|
|
Journal of Chemical Information and Modeling
2 publications, 10.53%
|
|
|
Current Opinion in Structural Biology
1 publication, 5.26%
|
|
|
Journal of Computational Chemistry
1 publication, 5.26%
|
|
|
QRB Discovery
1 publication, 5.26%
|
|
|
bioRxiv
1 publication, 5.26%
|
|
|
Journal of Molecular Biology
1 publication, 5.26%
|
|
|
Journal of Medicinal Chemistry
1 publication, 5.26%
|
|
|
Chemical Reviews
1 publication, 5.26%
|
|
|
Communications Chemistry
1 publication, 5.26%
|
|
|
Biophysical Journal
1 publication, 5.26%
|
|
|
1
2
3
4
|
Publishers
|
2
4
6
8
10
|
|
|
American Chemical Society (ACS)
10 publications, 52.63%
|
|
|
Elsevier
3 publications, 15.79%
|
|
|
Cold Spring Harbor Laboratory
3 publications, 15.79%
|
|
|
Wiley
1 publication, 5.26%
|
|
|
Cambridge University Press
1 publication, 5.26%
|
|
|
Springer Nature
1 publication, 5.26%
|
|
|
2
4
6
8
10
|
- We do not take into account publications without a DOI.
- Statistics recalculated weekly.
Are you a researcher?
Create a profile to get free access to personal recommendations for colleagues and new articles.
Metrics
19
Total citations:
19
Citations from 2024:
17
(89.47%)
Cite this
GOST |
RIS |
BibTex
Cite this
GOST
Copy
Coskun D. et al. Reliable and Accurate Prediction of Single-Residue pKa Values through Free Energy Perturbation Calculations // Journal of Chemical Theory and Computation. 2022. Vol. 18. No. 12.
GOST all authors (up to 50)
Copy
Coskun D., Chen W., Clark A. J., Lu C., Harder E., Wang L., Friesner R. A., Miller E. B. Reliable and Accurate Prediction of Single-Residue pKa Values through Free Energy Perturbation Calculations // Journal of Chemical Theory and Computation. 2022. Vol. 18. No. 12.
Cite this
RIS
Copy
TY - JOUR
DO - 10.1021/acs.jctc.2c00954
UR - https://doi.org/10.1021/acs.jctc.2c00954
TI - Reliable and Accurate Prediction of Single-Residue pKa Values through Free Energy Perturbation Calculations
T2 - Journal of Chemical Theory and Computation
AU - Coskun, Dilek
AU - Chen, Wei
AU - Clark, Anthony J.
AU - Lu, Chao
AU - Harder, Edward
AU - Wang, Lingle
AU - Friesner, Richard A.
AU - Miller, Edward B
PY - 2022
DA - 2022/11/16
PB - American Chemical Society (ACS)
IS - 12
VL - 18
PMID - 36384001
SN - 1549-9618
SN - 1549-9626
ER -
Cite this
BibTex (up to 50 authors)
Copy
@article{2022_Coskun,
author = {Dilek Coskun and Wei Chen and Anthony J. Clark and Chao Lu and Edward Harder and Lingle Wang and Richard A. Friesner and Edward B Miller},
title = {Reliable and Accurate Prediction of Single-Residue pKa Values through Free Energy Perturbation Calculations},
journal = {Journal of Chemical Theory and Computation},
year = {2022},
volume = {18},
publisher = {American Chemical Society (ACS)},
month = {nov},
url = {https://doi.org/10.1021/acs.jctc.2c00954},
number = {12},
doi = {10.1021/acs.jctc.2c00954}
}