Results 51 to 60 of about 240,874 (239)

Structural and Mechanistic Bases of Viral Resistance to HIV-1 Capsid Inhibitor Lenacapavir

mBio, 2022
Lenacapavir (LEN) is a long-acting, highly potent HIV-1 capsid (CA) inhibitor. The evolution of viral variants under the genetic pressure of LEN identified Q67H, N74D, and Q67H/N74D CA substitutions as the main resistance associated mutations (RAMs ...
Stephanie M. Bester, Daniel Adu-Ampratwum, Arun S. Annamalai, Guochao Wei, Lorenzo Briganti, Bridget C. Murphy, Reed Haney, James R. Fuchs, Mamuka Kvaratskhelia   +8 more
doaj   +1 more source

On the Thermal Stability of Graphone

, 2011
Molecular dynamics simulation is used to study thermally activated migration of hydrogen atoms in graphone, a magnetic semiconductor formed of a graphene monolayer with one side covered with hydrogen so that hydrogen atoms are adsorbed on each other ...
A. I. Podlivaev, A. I. Podlivaev, A. K. Geim, C. Xu, D. C. Elias, D. W. Boukhvalov, E. M. Pearson, J. O. Sofo, J. V. Andersen, J. Zhao, J. Zhou, K. S. Novoselov, L. A. Chernozatonskii, L. A. Openov, L. A. Openov, L. A. Openov, L. A. Openov, L. A. Openov, L. A. Openov, L. A. Openov, M. M. Maslov, M. M. Maslov, M. M. Maslov, M. M. Maslov, S. Lebegue   +24 more
core   +1 more source

Positional disorder in ammonia borane at ambient conditions [PDF]

, 2014
We solve a long-standing experimental discrepancy of NH$_3$BH$_3$, which---as a molecule---has a threefold rotational axis, but in its crystallized form at room temperature shows a fourfold symmetry about the same axis, creating a geometric ...
Giannozzi, P., Thonhauser, T., Welchman, E.   +2 more
core   +2 more sources

Energy considerations show that low-barrier hydrogen bonds do not offer a catalytic advantage over ordinary hydrogen bonds [PDF]

Proceedings of the National Academy of Sciences, 1996
Low-barrier hydrogen bonds have recently been proposed as a major factor in enzyme catalysis. Here we evaluate the feasibility of transition state (TS) stabilization by low-barrier hydrogen bonds in enzymes. Our analysis focuses on the facts that ( i ) a low-barrier hydrogen bond is less stable than a regular ...
A, Warshel, A, Papazyan
openaire   +2 more sources

Anti-malarial activity of a non-piperidine library of next-generation quinoline methanols

Malaria Journal, 2010
Background The clinical utility for mefloquine has been eroded due to its association with adverse neurological effects. Better-tolerated alternatives are required.
Melendez Victor, Lanteri Charlotte, Goodine Duane, Gerena Lucia, Gardner Sean, Cobar Jose, Caridha Diana, Bhonsle Jayendra, McCalmont William, Milner Erin, Roncal Norma, Sousa Jason, Wipf Peter, Dow Geoffrey   +13 more
doaj   +1 more source

Structures of Trypanosoma brucei methionyl-tRNA synthetase with urea-based inhibitors provide guidance for drug design against sleeping sickness. [PDF]

PLoS Neglected Tropical Diseases, 2014
Methionyl-tRNA synthetase of Trypanosoma brucei (TbMetRS) is an important target in the development of new antitrypanosomal drugs. The enzyme is essential, highly flexible and displaying a large degree of changes in protein domains and binding pockets in
Cho Yeow Koh, Jessica E Kim, Allan B Wetzel, Will J de van der Schueren, Sayaka Shibata, Ranae M Ranade, Jiyun Liu, Zhongsheng Zhang, J Robert Gillespie, Frederick S Buckner, Christophe L M J Verlinde, Erkang Fan, Wim G J Hol   +12 more
doaj   +1 more source

Density-functional study of hydrogen chemisorption on vicinal Si(001) surfaces

, 1998
Relaxed atomic geometries and chemisorption energies have been calculated for the dissociative adsorption of molecular hydrogen on vicinal Si(001) surfaces.
A. I. Shkrebtii, A. Oshiyama, A. Ramstad, A. Vittadini, A. Vittadini, B. Hammer, B. S. Swartzentruber, C. C. Umbach, C. J. Wu, C. J. Wu, C. J. Wu, D. J. Chadi, D. J. Chadi, D. R. Hamann, E. L. Bullock, E. Pehlke, E. Pehlke, E. Pehlke, F. Liu, F. Stucki, G. P. Kochanski, H. J. Monkhorst, H. Over, J. Da̧browski, J. E. Griffith, J. E. Northrup, J. E. Northrup, J. E. Vasek, J. H. G. Owen, J. H. G. Owen, J. H. G. Owen, J. J. de Miguel, J. P. Perdew, K. W. Kolasinski, M. B. Raschke, M. Bockstedte, M. Fuchs, M. Horn-von Hoegen, M. Lagally, M. R. Radeke, M. R. Radeke, N. Moll, O. L. Alerhand, O. L. Alerhand, P. Bogusłaswki, P. Bratu, P. Bratu, P. E. Wierenga, P. Kratzer, P. Kratzer, P. Kratzer, P. Krüger, P. Nachtigall, P. Nachtigall, P. Nachtigall, R. A. Wolkow, R. E. Schlier, R. J. Hamers, R. M. Tromp, S. Clarke, S. Pai, T. W. Poon, U. Höfer, W. Brenig, X. Tong, Y. W. Mo, Z. Jing, Z. Jing   +67 more
core   +1 more source

Organocatalytic synthesis of axially chiral atropisomers [PDF]

, 2017
This review summarises the recent progress made in the organocatalytic synthesis of atropisomeric compounds. Methodologies based on dynamic kinetic resolution and direct access to BINOL-like biaryls are described.
Renzi, P.
core   +1 more source

H/D Isotope Effects in Hydrogen Bonded Systems

Molecules, 2013
An extremely strong H/D isotope effect observed in hydrogen bonded A-H…B systems is connected with a reach diversity of the potential shape for the proton/deuteron motion.
Aleksander Filarowski, Monika Obrzud, Lucjan Sobczyk   +2 more
doaj   +1 more source

The Influence of Graphene Curvature on Hydrogen Adsorption: Towards Hydrogen Storage Devices

, 2013
The ability of atomic hydrogen to chemisorb on graphene makes the latter a promising material for hydrogen storage. Based on scanning tunneling microscopy techniques, we report on site-selective adsorption of atomic hydrogen on convexly curved regions of
Beltram, Fabio, Coletti, Camilla, Goler, Sarah, Heun, Stefan, Mashoff, Torge, Pellegrini, Vittorio, Piazza, Vincenzo, Tozzini, Valentina   +7 more
core   +1 more source