Sökning: "Molecular dynamics thermostat"
Hittade 3 avhandlingar innehållade orden Molecular dynamics thermostat.
1. Estimating Effective Interactions from Particle Trajectories
Sammanfattning : The theoretical and practical understanding of molecular systems is strongly dependent on computer simulations. All-atom molecular dynamics techniques are capable of sim- ulating systems on the scale of millions of particles up to about 100 ns. LÄS MER
2. Computational Studies of the Temperature Dependence of Enzyme Catalysis
Sammanfattning : Enzymes are known to adapt to low temperatures by lowering the enthalpy of activation of the key reaction steps. A lesser known property of some psychrophilic (cold-active) enzymes is an anomalous temperature optimum. LÄS MER
3. Deriving coarse grained descriptions of particle based simulations
Sammanfattning : In the field of molecular simulations, the long standing aim has been to study mechanisms that cannot easily be observed in experiments or understood in terms of more abstract models. Fully detailed molecular dynamics simulations can be extremely successful in many areas, but when applied to mesoscopic systems with a large number of molecules, the time and length scales on which important phenomena take place are often far beyond what is feasible to simulate with modern computers. LÄS MER
