Zobrazeno 1 - 10
of 114
pro vyhledávání: '"Emilio, Gallicchio"'
Publikováno v:
ACS Omega, Vol 1, Iss 3, Pp 435-447 (2016)
Externí odkaz:
https://doaj.org/article/82448fee59e944c19519aaaa5ff991e5
Autor:
Ellen Bak, Jennifer T. Miller, Andrea Noronha, John Tavis, Emilio Gallicchio, Ryan P. Murelli, Stuart F. J. Le Grice
Publikováno v:
Molecules, Vol 25, Iss 19, p 4434 (2020)
Initiation of protein-primed (-) strand DNA synthesis in hepatitis B virus (HBV) requires interaction of the viral reverse transcriptase with epsilon (ε), a cis-acting regulatory signal located at the 5’ terminus of pre-genomic RNA (pgRNA), and se
Externí odkaz:
https://doaj.org/article/c6705b0980124254a3e599d16a659d1c
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:
Denise Kilburg, Emilio Gallicchio
Publikováno v:
Frontiers in Molecular Biosciences, Vol 5 (2018)
The computational modeling of peptide inhibitors to target protein-protein binding interfaces is growing in interest as these are often too large, too shallow, and too feature-less for conventional small molecule compounds. Here, we present a rare su
Externí odkaz:
https://doaj.org/article/e0a1b6f2b83847d4ab3990ad9b1ccdec
Autor:
Francesc Sabanés Zariquiey, Adrià Pérez, Maciej Majewski, Emilio Gallicchio, Gianni De Fabritiis
Publikováno v:
ArXiv
The accurate prediction of protein-ligand binding affinities is crucial for drug discovery. Alchemical free energy calculations have become a popular tool for this purpose. However, the accuracy and reliability of these methods can vary depending on
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7ebbde3b34325e741a97ba4af1c3f617
Publikováno v:
Journal of Chemical Theory and Computation. 17:3309-3319
The alchemical transfer method (ATM) for the calculation of standard binding free energies of noncovalent molecular complexes is presented. The method is based on a coordinate displacement perturbation of the ligand between the receptor binding site
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f54c65e06e329ccc1ab1e1c3b59cd668
https://doi.org/10.1021/acs.jctc.1c00266
https://doi.org/10.1021/acs.jctc.1c00266
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:
Emilio, Gallicchio
Publikováno v:
Methods in molecular biology (Clifton, N.J.). 2405
This chapter discusses the theory and application of physics-based free energy methods to estimate protein-peptide binding free energies. It presents a statistical mechanics formulation of molecular binding, which is then specialized in three methodo
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::59340a7ca27f1a8cb33e1189d8845ac3
https://pubmed.ncbi.nlm.nih.gov/35298820
https://pubmed.ncbi.nlm.nih.gov/35298820
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/
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