E-LIB Suche - Ergebnisse für: MacKerell, Alexander

1

Balancing monoatomic ion-biomolecular interactions in the p..:

Nan, Yiling ; MacKerell, Alexander D.
Biophysical Journal. 123 (2024) 3 - p. 474a , 2024

Link: https://doi.org/10.1016/..

2

Computational mapping of allosteric modulators of the BK ch..:

Nordquist, Erik B. ; Zhao, Mingtian ; Yu, Wenbo..
Biophysical Journal. 123 (2024) 3 - p. 253a , 2024

Link: https://doi.org/10.1016/..

3

Biomolecular dynamics in the 21st century:

Brooks III, Charles L. ; MacKerell Jr, Alexander D. ; Post, Carol B..
Biochimica et Biophysica Acta (BBA) - General Subjects. 1868 (2024) 2 - p. 130534 , 2024

Link: https://doi.org/10.1016/..

4

Computational design of Periplasmic binding protein biosens..:

O'Shea, Jack M. ; Doerner, Peter ; Richardson, Annis..
PLOS Computational Biology. 20 (2024) 6 - p. e1012212 , 2024

Link: https://doi.org/10.1371/..

5

Mechanistic insights into ligand dissociation from the SARS..:

Hasse, Timothy ; Mantei, Esra ; Shahoei, Rezvan...
PLOS Computational Biology. 20 (2024) 3 - p. e1011955 , 2024

Link: https://doi.org/10.1371/..

6

Exploring temperature-dependent conformational changes in P..:

Baral, Prabin ; Deredge, Daniel J. ; Shapiro, Paul..
Biophysical Journal. 123 (2024) 3 - p. 138a , 2024

Link: https://doi.org/10.1016/..

7

FFParam-v2.0: A Comprehensive Tool for CHARMM Additive and ..:

Kumar, Anmol ; MacKerell Jr., Alexander D.
The Journal of Physical Chemistry B. 128 (2024) 18 - p. 4385-4395 , 2024

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

8

NMR and MD simulation study using the additive and Drude po..:

Croitoru, Anastasia ; Dorst, Kevin M. ; Widmalm, Göran.
Biophysical Journal. 123 (2024) 3 - p. 514a , 2024

Link: https://doi.org/10.1016/..

9

Enhancing SILCS-MC via GPU acceleration and structural refi..:

Zhao, Mingtian ; Yu, Wenbo ; Kognole, Abhishek A...
Biophysical Journal. 123 (2024) 3 - p. 473a , 2024

Link: https://doi.org/10.1016/..

10

Identifying and Assessing Putative Allosteric Sites and Mod..:

Inan, Tugce ; Flinko, Robin ; Lewis, George K...
The Journal of Physical Chemistry B. 128 (2024) 21 - p. 5157-5174 , 2024

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

11

Transferable deep generative modeling of intrinsically diso..:

Janson, Giacomo ; Feig, Michael ; MacKerell, Alexander
PLOS Computational Biology. 20 (2024) 5 - p. e1012144 , 2024

Link: https://doi.org/10.1371/..

12

Balancing Group I Monatomic Ion–Polar Compound Interactions..:

Nan, Yiling ; MacKerell Jr., Alexander D.
Journal of Chemical Theory and Computation. , 2024

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

13

Molecular simulations of state-specific interactions with c..:

Rouen, Kyle C. ; Ngo, Khoa ; González, Adriana Hernández...
Biophysical Journal. 123 (2024) 3 - p. 533a-534a , 2024

Link: https://doi.org/10.1016/..

14

Systematic evaluation of lecithin:cholesterol acyltransfera..:

Niemelä, Akseli ; Koivuniemi, Artturi ; MacKerell, Alexander
PLOS Computational Biology. 20 (2024) 5 - p. e1012137 , 2024

Link: https://doi.org/10.1371/..

15

Tracking conformational transitions of the gonadotropin hor..:

Jardón-Valadez, Eduardo ; Ulloa-Aguirre, Alfredo ; MacKerell, Alexander
PLOS Computational Biology. 20 (2024) 1 - p. e1011415 , 2024

Link: https://doi.org/10.1371/..