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The development and implementation of increasingly accurate methods for electronic structure calculations mean that, for many atomistic simulation problems, treating light nuclei as classical particles is now one of the most serious approximations. Even though recent developments have significantly reduced the overhead for modeling the quantum nature of the(More)
Metadynamics (MTD) is a very powerful technique to sample high-dimensional free energy landscapes, and due to its self-guiding property, the method has been successful in studying complex reactions and conformational changes. MTD sampling is based on filling the free energy basins by biasing potentials and thus for cases with flat, broad, and unbound free(More)
The synthesis of a series of monoquaternary pyridinium oximes bearing either a long-chain alkyloxymethyl or benzyloxymethyl side chain and the corresponding in vitro evaluation for the reactivation of electric eel acetylcholinesterase-inhibited organophosphorus inhibitors viz. sarin, DFP, and VX is reported. The data were compared with that of 2-PAM and(More)
The precise description of quantum nuclear fluctuations in atomistic modelling is possible by employing path integral techniques, which involve a considerable computational overhead due to the need of simulating multiple replicas of the system. Many approaches have been suggested to reduce the required number of replicas. Among these, high-order(More)
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