We have applied the recently developed multiple state transition interface sampling approach to alanine dipeptide in explicit water. We extract the rate constant matrix for configurational changes between each pair of metastable states. The results are comparable with values from previous literature and show that the method is applicable to biomolecular systems
We derive a novel efficient scheme to measure the rate constant of transitions between stable states...
If molecular dynamics simulations are used to characterize the folding of peptides or proteins, a wi...
A recently developed spectral method for identifying metastable states in Markov chains is used to a...
We present an analysis of the thermodynamics, conformational dynamics, and kinetics of the solvated ...
The multiple state transition path sampling method allows sampling of rare transitions between many ...
In general, peptides do not exhibit a well-defined conformational profile in solution. However, desp...
We employed the single replica multiple state transition interface sampling (MSTIS) approach to samp...
An exhaustive umbrella sampling simulation of the alanine dipeptide in solution is reported. The pre...
The propensities of 19 amino acid dipeptides have been calculated by a distributed umbrella sampling...
Department of Chemistry, Indian Institute of Technology Kanpur, Kanpur-208 016, Uttar Pradesh, India...
Temperature-based replica-exchange molecular dynamics (REMD), in which multiple simultaneous simulat...
A recently developed spectral method for identifying metastable states in Markov chains is used to a...
Structural dissimilarity sampling (SDS) has been proposed as an enhanced conformational sampling met...
ABSTRACT: The computational study of conformational transitions in RNA and proteins with atomistic m...
Transitions between metastable conformations of a dipeptide are investigated using classical molecul...
We derive a novel efficient scheme to measure the rate constant of transitions between stable states...
If molecular dynamics simulations are used to characterize the folding of peptides or proteins, a wi...
A recently developed spectral method for identifying metastable states in Markov chains is used to a...
We present an analysis of the thermodynamics, conformational dynamics, and kinetics of the solvated ...
The multiple state transition path sampling method allows sampling of rare transitions between many ...
In general, peptides do not exhibit a well-defined conformational profile in solution. However, desp...
We employed the single replica multiple state transition interface sampling (MSTIS) approach to samp...
An exhaustive umbrella sampling simulation of the alanine dipeptide in solution is reported. The pre...
The propensities of 19 amino acid dipeptides have been calculated by a distributed umbrella sampling...
Department of Chemistry, Indian Institute of Technology Kanpur, Kanpur-208 016, Uttar Pradesh, India...
Temperature-based replica-exchange molecular dynamics (REMD), in which multiple simultaneous simulat...
A recently developed spectral method for identifying metastable states in Markov chains is used to a...
Structural dissimilarity sampling (SDS) has been proposed as an enhanced conformational sampling met...
ABSTRACT: The computational study of conformational transitions in RNA and proteins with atomistic m...
Transitions between metastable conformations of a dipeptide are investigated using classical molecul...
We derive a novel efficient scheme to measure the rate constant of transitions between stable states...
If molecular dynamics simulations are used to characterize the folding of peptides or proteins, a wi...
A recently developed spectral method for identifying metastable states in Markov chains is used to a...
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