Zobrazeno 1 - 10
of 106
pro vyhledávání: '"H Lee Woodcock"'
Autor:
Amruta S Mhashilkar, Sai L Vankayala, Canhui Liu, Fiona Kearns, Priyanka Mehrotra, George Tzertzinis, Subba R Palli, H Lee Woodcock, Thomas R Unnasch
Publikováno v:
PLoS Neglected Tropical Diseases, Vol 10, Iss 6, p e0004772 (2016)
BACKGROUND:A homologue of the ecdysone receptor has previously been identified in human filarial parasites. As the ecdysone receptor is not found in vertebrates, it and the regulatory pathways it controls represent attractive potential chemotherapeut
Externí odkaz:
https://doaj.org/article/6b0f5935e3d348bea0c95f7bcb970302
Autor:
Tucker Burgin, Benjamin C. Pollard, Brandon C. Knott, Heather B. Mayes, Michael F. Crowley, John E. McGeehan, Gregg T. Beckham, H. Lee Woodcock
Publikováno v:
Communications Chemistry, Vol 7, Iss 1, Pp 1-14 (2024)
Abstract Polyethylene terephthalate (PET), the most abundantly produced polyester plastic, can be depolymerized by the Ideonella sakaiensis PETase enzyme. Based on multiple PETase crystal structures, the reaction has been proposed to proceed via a tw
Externí odkaz:
https://doaj.org/article/67fd36bc8cfd4014933a9bb520abcb5b
Autor:
Benjamin T Miller, Rishi P Singh, Vinushka Schalk, Yuri Pevzner, Jingjun Sun, Carrie S Miller, Stefan Boresch, Toshiko Ichiye, Bernard R Brooks, H Lee Woodcock
Publikováno v:
PLoS Computational Biology, Vol 10, Iss 7, p e1003719 (2014)
This article describes the development, implementation, and use of web-based "lessons" to introduce students and other newcomers to computer simulations of biological macromolecules. These lessons, i.e., interactive step-by-step instructions for perf
Externí odkaz:
https://doaj.org/article/935989558a1943f4a9b1b42de82854d2
Autor:
Frank C Pickard, Benjamin T Miller, Vinushka Schalk, Michael G Lerner, H Lee Woodcock, Bernard R Brooks
Publikováno v:
PLoS Computational Biology, Vol 10, Iss 7, p e1003738 (2014)
A lesson utilizing a coarse-grained (CG) Gō-like model has been implemented into the CHARMM INterface and Graphics (CHARMMing) web portal (www.charmming.org) to the Chemistry at HARvard Macromolecular Mechanics (CHARMM) molecular simulation package.
Externí odkaz:
https://doaj.org/article/9535e63085cd44e6afb6cd086315db2c
Autor:
B Scott Perrin, Benjamin T Miller, Vinushka Schalk, H Lee Woodcock, Bernard R Brooks, Toshiko Ichiye
Publikováno v:
PLoS Computational Biology, Vol 10, Iss 7, p e1003739 (2014)
A module for fast determination of reduction potentials, E°, of redox-active proteins has been implemented in the CHARMM INterface and Graphics (CHARMMing) web portal (www.charmming.org). The free energy of reduction, which is proportional to E°, i
Externí odkaz:
https://doaj.org/article/8612d66f7bdd4cbbaaf310c2f8be7043
Publikováno v:
Molecules, Vol 28, Iss 10, p 4006 (2023)
Non-equilibrium work switching simulations and Jarzynski’s equation are a reliable method for computing free energy differences, ΔAlow→high, between two levels of theory, such as a pure molecular mechanical (MM) and a quantum mechanical/molecula
Externí odkaz:
https://doaj.org/article/82e4b77102ac4e5487edb343c26a4046
Autor:
Claire Laguionie-Marchais, A. Louise Allcock, Bill J. Baker, Ellie-Ann Conneely, Sarah G. Dietrick, Fiona Kearns, Kate McKeever, Ryan M. Young, Connor A. Sierra, Sylvia Soldatou, H. Lee Woodcock, Mark P. Johnson
Publikováno v:
Marine Drugs, Vol 20, Iss 1, p 42 (2021)
Phylum Cnidaria has been an excellent source of natural products, with thousands of metabolites identified. Many of these have not been screened in bioassays. The aim of this study was to explore the potential of 5600 Cnidaria natural products (after
Externí odkaz:
https://doaj.org/article/b2bd7b5c0b6e4573ba550f5750f49b44
Autor:
Sara Tkaczyk, Johannes Karwounopoulos, Andreas Schöller, H. Lee Woodcock, Thierry Langer, Stefan Boresch, Marcus Wieder
To achieve chemical accuracy in free energy calculations, it is necessary to accurately describe the system's potential energy surface and efficiently sample configurations from its Boltzmann distribution. While neural network potentials (NNPs) have
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d93aea4201d10609dcce9802788283b5
https://doi.org/10.26434/chemrxiv-2023-qq206
https://doi.org/10.26434/chemrxiv-2023-qq206
Nonequilibrium work switching simulations and Jarzynski’s equation are a reliable method to compute free energy differences, ΔAlow→high, between two levels of theory, such as a pure molecular mechanical (MM) and a quantum mechanical/molecular me
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::32b3c4f29274dbeb2ba026db7297a083
https://doi.org/10.20944/preprints202303.0483.v1
https://doi.org/10.20944/preprints202303.0483.v1
Publikováno v:
The Journal of Physical Chemistry B. 126:2798-2811
A key step during indirect alchemical free energy simulations using quantum mechanical/molecular mechanical (QM/MM) hybrid potential energy functions is the calculation of the free energy difference Δ
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0055b646e0bedf77fa3f98bb65fdf817
https://doi.org/10.1021/acs.jpcb.2c00696
https://doi.org/10.1021/acs.jpcb.2c00696