Supporting information for: Characterization and optimization of tartrate-based TACE inhibitors through Hamiltonian Replica Exchange
نویسندگان
چکیده
منابع مشابه
Molecular descriptors in modeling of TNF-α converting enzyme (TACE) inhibition activity of 2-(2-aminothiazol-4-yl)pyrrolidine-based tartrate diamides
A quantitative structure-activity relationship (QSAR) study has been carried out on a new series of tartrate-based compounds to explain their TNF-α converting enzyme (TACE) inhibition activity in terms of chemometric descriptors. The 2D-descriptors, identified through combinatorial protocol in multiple linear regression (CP-MLR) analysis, have highlighted the role of either polarizability or va...
متن کاملReplica-exchange method in van der Waals radius space: overcoming steric restrictions for biomolecules.
We present a new type of the Hamiltonian replica-exchange method, where the van der Waals radius parameter and not the temperature is exchanged. By decreasing the van der Waals radii, which control spatial sizes of atoms, this Hamiltonian replica-exchange method overcomes the steric restrictions and energy barriers. Furthermore, the simulation based on this method escapes from the local-minimum...
متن کاملOptimization of replica exchange molecular dynamics by fast mimicking.
We present an approach to mimic replica exchange molecular dynamics simulations (REMD) on a microsecond time scale within a few minutes rather than the years, which would be required for real REMD. The speed of mimicked REMD makes it a useful tool for "testing" the efficiency of different settings for REMD and then to select those settings, that give the highest efficiency. We present an optimi...
متن کاملA novel vedic divider based crypto-hardware for nanocomputing paradigm: An extended perspective
Restoring and non-restoring divider has become widely applicability in the era of digital computing application due to its computation speed. In this paper, we have proposed the design of divider of different architecture for the computation of Vedic sutra based. The design of divider in the Vedic mode results in high computation throughput due to its replica architecture, where latency is mini...
متن کاملSatisfying the fluctuation theorem in free-energy calculations with Hamiltonian replica exchange.
An error measure, referred to as the hysteresis error, is developed from the Crooks fluctuation theorem to evaluate the sampling quality in free-energy calculations. Theory and the numerical free energy of hydration calculations are used to show that Hamiltonian replica exchange provides a direct route for minimizing the hysteresis error. Replica exchange swap probabilities yield the rate at wh...
متن کامل