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1 . Academic Journal
GPU‐specific algorithms for improved solute sampling in grand canonical Monte Carlo simulations.
저자
by
Zhao, Mingtian
;
Kognole, Abhishek A.
;
Jo, Sunhwan
;
Tao, Aoxiang
;
Hazel, Anthony
, et al.
소스
Journal of Computational Chemistry
. 7/30/2023, Vol. 44 Issue 20, p1719-1732. 14p.
Web of Science
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7 . Academic Journal
SILCS-RNA: Toward a Structure-Based Drug Design Approach for Targeting RNAs with Small Molecules.
저자
by
Kognole, Abhishek A.
;
Hazel, Anthony
;
MacKerell Jr., Alexander D.
.
소스
Journal of Chemical Theory & Computation; 9/13/2022, Vol. 18 Issue 9, p5672-5691, 20p
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5 . Academic Journal
Extension of the CHARMM Classical Drude Polarizable Force Field to N- and O‑Linked Glycopeptides and Glycoproteins.
저자
by
Kognole, Abhishek A.
;
Aytenfisu, Asaminew H.
;
MacKerell Jr., Alexander D.
.
소스
Journal of Physical Chemistry B; 9/8/2022, Vol. 126 Issue 35, p6642-6653, 12p
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5 . Academic Journal
Exploring drug arrythmogenicity via atomistic simulations of state-specific hERG-channel block
저자
by
Rouen, Kyle C.
;
Ngo, Khoa
;
Kognole, Abhishek A.
;
Dawson, John R.D.
;
Bekker, Borislava
, et al.
소스
In
Biophysical Journal
11 February 2022 121(3) Supplement 1:51a-52a
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7 . Academic Journal
CHARMM‐GUI Drude prepper for molecular dynamics simulation using the classical Drude polarizable force field.
저자
by
Kognole, Abhishek A.
;
Lee, Jumin
;
Park, Sang‐Jun
;
Jo, Sunhwan
;
Chatterjee, Payal
, et al.
소스
Journal of Computational Chemistry
. 2/15/2022, Vol. 43 Issue 5, p359-375. 17p.
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7 . Periodical
Enhancing SILCS-MC via GPU acceleration and structural refinement with genetic algorithms
저자
by
Zhao, Mingtian
;
Yu, Wenbo
;
Kognole, Abhishek A.
;
Tao, Aoxiang
;
MacKerell, Alexander D.
.
소스
Biophysical Journal; February 2024, Vol. 123 Issue: 3, Number 3 Supplement 1 p473a-473a, 1p
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7 . Academic Journal
Balanced polarizable Drude force field parameters for molecular anions: phosphates, sulfates, sulfamates, and oxides.
저자
by
Kognole, Abhishek A.
;
Aytenfisu, Asaminew H.
;
MacKerell, Alexander D.
.
소스
Journal of Molecular Modeling
. Jun2020, Vol. 26 Issue 6, p1-11. 11p.
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5 . Periodical
Mg2+Impacts the Twister Ribozyme through Push-Pull Stabilization of Nonsequential Phosphate Pairs
저자
by
Kognole, Abhishek A.
;
MacKerell, Alexander D.
.
소스
Biophysical Journal; March 2020, Vol. 118 Issue: 6 p1424-1437, 14p
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4 . Periodical
Predicting Partition Coefficients of Neutral and Charged Solutes in the Mixed SLES–Fatty Acid Micellar System
저자
by
Turchi, Mattia
;
Kognole, Abhishek A.
;
Kumar, Anmol
;
Cai, Qiong
;
Lian, Guoping
, et al.
소스
The Journal of Physical Chemistry - Part B; March 2020, Vol. 124 Issue: 9 p1653-1664, 12p
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7 . Periodical
Contributions and competition of Mg2+and K+in folding and stabilization of the Twister ribozyme
저자
by
Kognole, Abhishek A.
;
MacKerell, Alexander D.
.
소스
RNA; 2020, Vol. 26 Issue: 11 p1704-1715, 12p
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