Reaction Mechanism of HIV-1 Protease by Hybrid Car-Parrinello/Classical MD Simulations
Graph Chatbot
Chat with Graph Search
Ask any question about EPFL courses, lectures, exercises, research, news, etc. or try the example questions below.
DISCLAIMER: The Graph Chatbot is not programmed to provide explicit or categorical answers to your questions. Rather, it transforms your questions into API requests that are distributed across the various IT services officially administered by EPFL. Its purpose is solely to collect and recommend relevant references to content that you can explore to help you answer your questions.
Chemical systems with standard reaction enthalpies (ΔH0r) and an activation energies (Ea) of a few tens of kcal/mol are generally well described by the unimolecular reaction rate theory. The goal of this work is to determine the limits of this model by stu ...
1,11-Dilithio-5,5,7,7-tetramethyl-5,7-dihydrodibenz[c,e]oxepin (3; shown as I) is a conformationally confined analog of o,o'-dilithiobiphenyl (1). A temp. variable NMR study of this model compd., monitoring the coalescence of its diastereotopic Me groups, ...
Triphenylphosphoniomethanide and alkyl-substituted analogs are torsionally unrestricted even at -100 Deg whereas the temp. dependence of the rotation around the Ca, Ph axis in triphenylphosphoniophenylmethanide reveals this ylide to be resonance stabilized ...
The torsional potential about the central C-C bond in n-butane was investigated as a test case to probe the capability of d. functional methods for the description of weak interaction potentials. Calcns. were performed within the local d. approxn. as well ...
To be able to simulate activated heterogeneously catalyzed reactions on the edge and corner sites of nanoparticles, a method for calculating accurate activation barriers for the reactions is required. We have recently demonstrated that a semiempirical spec ...
The hetero-Diels-Alder addition Of SO2 to (E)-hexa-1,3-diene (4) gives first 6-ethyl-3,6-dihydro-1,2-oxathiin 2-oxide (= 6-ethylsultine) with the Et group occupying a pseudoaxial position, and then the more stable stereoisomer 6 with the Et substituent in ...
The kinetics of an enzymic transesterification reaction were studied by considering a model reaction: the transesterification of a racemic mixt. of phenylalanine Pr ester with 1,4-butanediol by chymotrypsin (EC 3.4.21.1). The model developed, describing th ...
Structural, electronic, and vibrational properties of NanMg clusters (n = 6-9, 18) have been detd. using the Car-Parrinello method. We find that in the energetically preferred structures the magnesium impurity is never located at the center of the cluster. ...
We present a highly scalable DFT-based QM/MM implementation developed within MiMiC, a recently introduced multiscale modeling framework that uses a loose-coupling strategy in conjunction with a multiple-program multiple-data (MPMD) approach. The computatio ...