E-LIB Suche - Ergebnisse für: Kalayan, Jas

1

Molecular dynamics simulations as a guide for modulating sm..:

Nesabi, Azam ; Kalayan, Jas ; Al-Rawashdeh, Sara..
Journal of Computer-Aided Molecular Design. 38 (2024) 1 - p. , 2024

2

A neural network potential based on pairwise resolved atomi..:

Kalayan, Jas ; Ramzan, Ismaeel ; Williams, Christopher D...
Journal of Computational Chemistry. 45 (2024) 14 - p. 1143-1151 , 2024

Link: https://doi.org/10.1002/..

3

Machine learning of atomic forces from quantum mechanics: A..:

Ramzan, Ismaeel ; Kalayan, Jas ; Kong, Linghan..
International Journal of Quantum Chemistry. 122 (2022) 21 - p. , 2022

Link: https://doi.org/10.1002/..

4

Total free energy analysis of fully hydrated proteins:

Kalayan, Jas ; Chakravorty, Arghya ; Warwicker, Jim.
Proteins: Structure, Function, and Bioinformatics. 91 (2022) 1 - p. 74-90 , 2022

Link: https://doi.org/10.1002/..

5

Energy–entropy method using multiscale cell correlation to ..:

Ali, Hafiz Saqib ; Chakravorty, Arghya ; Kalayan, Jas..
Journal of Computer-Aided Molecular Design. 35 (2021) 8 - p. 911-921 , 2021

Link: https://doi.org/10.1007/..

6

Convergence behaviour of solvation shells in simulated liqu..:

Kalayan, Jas ; Henchman, Richard H.
Physical Chemistry Chemical Physics. 23 (2021) 8 - p. 4892-4900 , 2021

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

7

Thermodynamic Origin of Differential Excipient-Lysozyme Int..:

Kalayan, Jas ; Curtis, Robin A. ; Warwicker, Jim.
Frontiers in Molecular Biosciences. 8 (2021) - p. , 2021

Link: https://doi.org/10.3389/..

8

Energy-entropy prediction of octanol–water logP of SAMPL7 N..:

Falcioni, Fabio ; Kalayan, Jas ; Henchman, Richard H.
Journal of Computer-Aided Molecular Design. 35 (2021) 7 - p. 831-840 , 2021

Link: https://doi.org/10.1007/..

9

The Attraction of Water for Itself at Hydrophobic Quartz In..:

Besford, Quinn A. ; Christofferson, Andrew J. ; Kalayan, Jas..
The Journal of Physical Chemistry B. 124 (2020) 29 - p. 6369-6375 , 2020

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

10

Model for Counterion Binding and Charge Reversal on Protein..:

Kalayan, Jas ; Henchman, Richard H. ; Warwicker, Jim
Molecular Pharmaceutics. 17 (2019) 2 - p. 595-603 , 2019

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

11

Machine learning of atomic forces from quantum mechanics: A..:

Ramzan, Ismaeel ; Kalayan, Jas ; Kong, Linghan..
Ramzan , I , Kalayan , J , Kong , L , Bryce , R A & Burton , N A 2022 , ' Machine learning of atomic forces from quantum mechanics: An approach based on pairwise interatomic forces ' , International Journal of Quantum Chemistry . https://doi.org/10.1002/qua.26984. , 2022

Link: https://research.manches..

12

Total free energy analysis of fully hydrated proteins:

Kalayan, Jas ; Chakravorty, Arghya ; Warwicker, Jim.
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC10087023/. , 2022

Link: http://www.ncbi.nlm.nih...

13

Thermodynamic Origin of Differential Excipient-Lysozyme Int..:

Kalayan, Jas ; Curtis, Robin A ; Warwicker, Jim.
Kalayan , J , Curtis , R A , Warwicker , J & Henchman , R H 2021 , ' Thermodynamic Origin of Differential Excipient-Lysozyme Interactions ' , Frontiers in Molecular Biosciences , vol. 8 , 689400 . https://doi.org/10.3389/fmolb.2021.689400. , 2021

Link: https://research.manches..

14

Energy–entropy method using multiscale cell correlation to ..:

Ali, Hafiz Saqib ; Chakravorty, Arghya ; Kalayan, Jas..
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8367938/. , 2021

Link: http://www.ncbi.nlm.nih...

15

Thermodynamic Origin of Differential Excipient-Lysozyme Int..:

Kalayan, Jas ; Curtis, Robin A ; Warwicker, Jim.
https://chesterrep.openrepository.com/bitstream/handle/10034/625038/DataSheet1.PDF?sequence=2. , 2021

Link: http://hdl.handle.net/10..