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Predicting binding modes of reversible peptide-based inhibitors of falcipain-2 consistent with structure-activity relationships
(Wiley-Blackwell, 2017-09-01)
Falcipain-2 ( FP-2) is a major hemoglobinase of Plasmodium falciparum, considered an important drug target for the development of antimalarials. A previous study reported a novel series of 20 reversible peptide-based ...
Substrate-dependent dynamics of UDP-galactopyranose mutase: implications for drug design
(Wiley, 2013-11)
Trypanosoma cruzi is the causative agent of Chagas disease, a neglected tropical disease that represents one of the major health challenges of the Latin American countries. Successful efforts were made during the last few ...
Configurational behavior and conductance of alkanedithiol molecular wires from accelerated dynamics simulations
(American Chemical Society, 2012-11)
An accelerated dynamics scheme is employed to sample the configurational space of a system consisting of an alkanedithiol molecule confined to the gap between a metal tip and a perfect metal surface. With this information ...
Trypsinogen activation as observed in accelerated molecular dynamics simulations
(Wiley, 2014-08)
Serine proteases are involved in many fundamental physiological processes, and control of their activity mainly results from the fact that they are synthetized in an inactive form that becomes active upon cleavage. Three ...
Time recovery for a complex process using accelerated dynamics
(American Chemical Society, 2015-02-24)
The hyperdynamics method (HD) developed by Voter (J. Chem. Phys. 1996, 106, 4665) sets the theoretical basis to construct an accelerated simulation scheme that holds the time scale information. Since HD is based on transition ...