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 +8 more
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Chloride ions as integral parts of hydrogen bonded networks in aqueous salt solutions: the appearance of solvent separated anion pairs [PDF]
Physical Chemistry Chemical Physics, 22 (2020) 11038-11044, 2020 Hydrogen bonding to chloride ions has been frequently discussed over the past 5 decades. Still, the possible role of such secondary intermolecular bonding interactions in hydrogen bonded networks has not been investigated in any detail. Here we consider computer models of concentrated aqueous LiCl solutions and compute usual hydrogen bond network ...
arxiv +1 more source
Microwave spectra of C2H4⋅H2O and isotopomers [PDF]
, 1993 The rotational spectrum of the ethylene‐water complex has been reexamined using Fourier‐transform microwave spectroscopy. Several new transitions were observed in the spectrum of the normal isotopic species.
Andrews, Anne M., Kuczkowski, Robert L.
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Cell Reports Physical Science, 2021 Summary: Iron terminal imido species featuring electron-withdrawing N-substituents represent an important category of reactive metal-ligand-multiple-bond intermediates in iron-catalyzed reactions.
Qing Liu +7 more
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Quantum Nuclear Dynamics of Protons within Layered Hydroxides at High Pressure
Scientific Reports, 2017 Studies of the structure of hydroxides under pressure using neutron diffraction reveal that the high concentration of hydrogen is distributed in a disordered network.
Romain Dupuis +4 more
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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 +12 more
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Universal features in lifetime distribution of clusters in hydrogen bonding liquids [PDF]
, 2021 Hydrogen bonding liquids, typically water and alcohols, are known to form labile structures (network, chains, etc...), hence the lifetime of such structures is an important microscopic parameter, which can be calculated in computer simulations. Since these cluster entities are mostly statistical in nature, one would expect that, in the short time ...
arxiv +1 more source
Symmetry of Hydrogen Bonds in Two Enols in Solution. [PDF]
, 2019 The enols of 4-cyano-2,2,6,6-tetramethyl-3,5-heptanedione and of nitromalonamide were prepared as statistical mixtures of 18O n ( n = 0, 1, 2) isotopologues.
Perrin, Charles L, Wu, Yifan
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Hydrogen bond analysis of confined water in mesoporous silica using the reactive force field [PDF]
Mol. Sim. 45, 1437-1446 (2019), 2019 The structural and dynamical properties of water confined in nanoporous silica with a pore diameter of 2.7 nm were investigated by performing large-scale molecular dynamics simulations using the reactive force field. The radial distribution function and diffusion coefficient of water were calculated, and the values at the center of the pore agreed well
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Superprotonic phase transition of CsHSO4: A molecular dynamics simulation study [PDF]
, 2005 The superprotonic phase transition (phase II --> phase I; 414 K) of cesium hydrogen sulfate, CsHSO4, was simulated using molecular dynamics with the "first principles" MSXX force field (FF).
Chisholm, Calum R. I. +3 more
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