Zobrazeno 1 - 10
of 29
pro vyhledávání: '"Lauren Wickstrom"'
Autor:
Rajat Kumar Pal, Satishkumar Gadhiya, Steven Ramsey, Pierpaolo Cordone, Lauren Wickstrom, Wayne W Harding, Tom Kurtzman, Emilio Gallicchio
Publikováno v:
PLoS ONE, Vol 14, Iss 9, p e0222902 (2019)
Confined hydration and conformational flexibility are some of the challenges encountered for the rational design of selective antagonists of G-protein coupled receptors. We present a set of C3-substituted (-)-stepholidine derivatives as potent binder
Externí odkaz:
https://doaj.org/article/d6a2f7dc5fbd4c8b88743949e59a4d94
Autor:
Nanjie Deng, Junchao Xia, Lauren Wickstrom, Clement Lin, Kaibo Wang, Peng He, Yunting Yin, Danzhou Yang
Publikováno v:
Molecules, Vol 24, Iss 8, p 1574 (2019)
The human telomeric G-quadruplex (G4) is an attractive target for developing anticancer drugs. Natural products protoberberine alkaloids are known to bind human telomeric G4 and inhibit telomerase. Among several structurally similar protoberberine al
Externí odkaz:
https://doaj.org/article/f02380f2e7904b1f8c39d92371d38ab5
Publikováno v:
Phys Chem Chem Phys
Understanding the physical forces underlying receptor–ligand binding requires robust methods for analyzing the binding thermodynamics. In end-point binding free energy methods the binding free energy is naturally decomposable into physically intuit
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b166fd2ef6dc3d5e4d45f4cd06a519bf
https://europepmc.org/articles/PMC9044818/
https://europepmc.org/articles/PMC9044818/
Autor:
Mamuka Kvaratskhelia, Celine Tse, Ronald M. Levy, Emilio Gallicchio, Nanjie Deng, Lauren Wickstrom
Publikováno v:
Biophys J
We report the free-energy landscape and thermodynamics of the protein-protein association responsible for the drug-induced multimerization of HIV-1 integrase (IN). Allosteric HIV-1 integrase inhibitors promote aberrant IN multimerization by bridging
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::992465a1f6758b4d6bf913813c5549b6
https://doi.org/10.1016/j.bpj.2020.08.005
https://doi.org/10.1016/j.bpj.2020.08.005
Autor:
Andrew C. Simmonett, Nanjie Deng, Daniel R. Roe, Lieyang Chen, Anthony Cruz, Tom Kurtzman, Lauren Wickstrom
Publikováno v:
J Chem Theory Comput
Grid Inhomogeneous Solvation Theory (GIST) maps out solvation thermodynamic properties on a fine meshed grid and provides a statistical mechanical formalism for thermodynamic end-state calculations. However, differences in how long-range non-bonded i
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::93b66ed65f60e29117f95f6a92944ccc
https://doi.org/10.26434/chemrxiv.13140011.v1
https://doi.org/10.26434/chemrxiv.13140011.v1
Autor:
Mamuka Kvaratskhelia, Lauren Wickstrom, Ronald M. Levy, Nanjie Deng, Emilio Gallicchio, Tse C
We report the free energy landscape and thermodynamics of the protein-protein association responsible for the drug-induced multimerization of HIV-1 integrase (IN). Allosteric HIV-1 integrase inhibitors (ALLINIs) promote aberrant IN multimerization by
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::fd36342d4ca84a8d42890cbfd41889be
https://doi.org/10.1101/2020.06.29.177592
https://doi.org/10.1101/2020.06.29.177592
Publikováno v:
J Chem Theory Comput
We present a new approach to more accurately and efficiently compute the absolute binding free energy for receptor-ligand complexes. Currently, the double decoupling method (DDM) and the potential of mean force method (PMF) are widely used to compute
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e67ac89e24c34e160efd916579cf26ae
https://europepmc.org/articles/PMC7269639/
https://europepmc.org/articles/PMC7269639/
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
Publikováno v:
The Journal of Physical Chemistry B. 121:10484-10497
We report the absolute binding free energy calculation and surface plasmon resonance (SPR) experiment for ligand binding with the cMYC G-quadruplex DNA. The unimolecular parallel DNA G-quadruplex formed in the nuclease hypersensitivity element III1 o
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::950bd2ae83ee72689fb5891fe216cc13
https://doi.org/10.1021/acs.jpcb.7b09406
https://doi.org/10.1021/acs.jpcb.7b09406
Publikováno v:
J Phys Chem B
This study investigates the role of hydration and its relationship to the conformational equilibrium of the host molecule β-cyclodextrin. Molecular dynamics simulations indicate that the unbound β-cyclodextrin exhibits two state behavior in explici
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a426c218ea116c74d22e904693c25135
https://pubmed.ncbi.nlm.nih.gov/31509409
https://pubmed.ncbi.nlm.nih.gov/31509409