Dynamic design: manipulation of millisecond timescale motions on the energy landscape of cyclophilin A
Jordi Juárez‐Jiménez, Arun A. Gupta, Gogulan Karunanithy, Antonia S. J. S. Mey, C. Georgiou, Harris Ioannidis, Alessio De Simone, Paul N. Barlow, Alison N. Hulme, Malcolm D. Walkinshaw, Andrew J. Baldwin, Julien Michel
Abstract
, our aMD/MSM method has tremendous promise for the design of dynamic protein free energy landscapes for both protein engineering and drug discovery.
Topics & Concepts
MillisecondEnergy landscapeCyclophilinCyclophilin AMolecular dynamicsScale (ratio)Biological systemComputer scienceStatistical physicsChemistryChemical physicsPhysicsComputational chemistryBiologyThermodynamicsAstronomyBiochemistryQuantum mechanicsGeneMolecular biologySignaling Pathways in DiseaseProtein Structure and DynamicsForce Microscopy Techniques and Applications