Zobrazeno 1 - 10
of 12
pro vyhledávání: '"Rajat K. Pal"'
Publikováno v:
IEEE Access, Vol 6, Pp 56290-56300 (2018)
In this paper, we have proposed altogether different and new approaches for the computation of all possible spanning trees of a simple, undirected, and connected graph. Our proposed algorithms have the capability to solve the major bottlenecks in thi
Externí odkaz:
https://doaj.org/article/37a90caf449a463cad34eba707a7d581
Publikováno v:
2022 2nd International Conference on Intelligent Technologies (CONIT).
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::abb1508680ea6d82d9c8aebe19b336df
https://doi.org/10.1109/conit55038.2022.9848131
https://doi.org/10.1109/conit55038.2022.9848131
We present an extension of the alchemical transfer method (ATM) for the estimation of relative binding free energies of molecular complexes applicable to conventional, as well as scaffold-hopping, alchemical transformations. Named ATM-RBFE, the metho
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7b8d577bd2139bb29780c2974f6ed0f1
http://arxiv.org/abs/2107.05153
http://arxiv.org/abs/2107.05153
Autor:
Pierpaolo, Cordone, Hari K, Namballa, Bryant, Muniz, Rajat K, Pal, Emilio, Gallicchio, Wayne W, Harding
Publikováno v:
Bioorg Med Chem Lett
The effect of rigidification of the n-butyl linker region of tetrahydroisoquinoline-containing D(3)R ligands via inclusion of an o-xylenyl motif was examined in this study. Generally, rigidification with an o-xylenyl linker group reduces D(3)R affini
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::dd06599aef1e4ea585ce7d83c22ff3c3
https://pubmed.ncbi.nlm.nih.gov/33882273
https://pubmed.ncbi.nlm.nih.gov/33882273
Autor:
Rajat K. Pal, Emilio Gallicchio, Steven Ramsey, Wayne W. Harding, Satishkumar Gadhiya, Pierpaolo Cordone, Tom Kurtzman, Lauren Wickstrom
Publikováno v:
ACS Medicinal Chemistry Letters. 9:990-995
[Image: see text] A series of analogues featuring a 6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol unit as the arylamine “head” group of a classical D3 antagonist core structure were synthesized and evaluated for affinity at dopamine D1, D2, and D3
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::91918e7df63d11da9900cf7c9b10465b
https://doi.org/10.1021/acsmedchemlett.8b00229
https://doi.org/10.1021/acsmedchemlett.8b00229
Autor:
Wayne W. Harding, Emilio Gallicchio, Hari Krishna Namballa, Pierpaolo Cordone, Rajat K. Pal, Bryant Muniz
Publikováno v:
Bioorganic & Medicinal Chemistry Letters. 42:128047
The effect of rigidification of the n-butyl linker region of tetrahydroisoquinoline-containing D3R ligands via inclusion of an o-xylenyl motif was examined in this study. Generally, rigidification with an o-xylenyl linker group reduces D3R affinity a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c3c87c07706df884ba3e3ed63ea953b3
https://doi.org/10.1016/j.bmcl.2021.128047
https://doi.org/10.1016/j.bmcl.2021.128047
Autor:
Rajat K. Pal, Tom Kurtzman, Lauren Wickstrom, William F. Flynn, Kamran Haider, Tetiana Taran, Ronald M. Levy, Divya Kaur, Emilio Gallicchio, Junchao Xia
Publikováno v:
Journal of Computer-Aided Molecular Design. 31:29-44
As part of the SAMPL5 blinded experiment, we computed the absolute binding free energies of 22 host-guest complexes employing a novel approach based on the BEDAM single-decoupling alchemical free energy protocol with parallel replica exchange conform
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::637d075743319239ee98dccb05b2ff4b
https://doi.org/10.1007/s10822-016-9956-6
https://doi.org/10.1007/s10822-016-9956-6
Autor:
John A. Beutler, Takashi Masaoka, Baofeng Zhang, Rajat K. Pal, Michael P. D'Erasmo, Christine Meck, Jennifer A. Wilson, Danielle R. Hirsch, Stuart F.J. Le Grice, Emilio Gallicchio, Ryan P. Murelli
Publikováno v:
MedChemComm. 7:1783-1788
HIV Reverse Transcriptase-associated ribonuclease H activity is a promising enzymatic target for drug development that has not been successfully targeted in the clinic. While the α-hydroxytropolone-containing natural products β-thujaplicinol and ma
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5ea992066e20109c2362f02ab54c9f6e
https://doi.org/10.1039/c6md00238b
https://doi.org/10.1039/c6md00238b
Autor:
Emilio Gallicchio, Rajat K. Pal
Publikováno v:
The Journal of Chemical Physics. 151:124116
We investigate the role of order/disorder transitions in alchemical simulations of protein-ligand absolute binding free energies. We show, in the context of a potential of mean force description, that for a benchmarking system (the complex between th
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a312978232f7b71549f3cf5a7412c486
https://doi.org/10.1063/1.5123154
https://doi.org/10.1063/1.5123154
Autor:
Rajat K. Pal
Publikováno v:
Ubiquity. 2007:1-16
Sorting is a well-known problem frequently used in many aspects of the world of computational applications. Sorting means arranging a set of records (or a list of keys) in some (increasing or decreasing) order. In this paper, we propose a graph based
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::44f0d39dee765c4c0c2a5a5c19e50985
https://doi.org/10.1145/1322464.1317486
https://doi.org/10.1145/1322464.1317486