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2 Jun 2014: 21] W. Jorgensen, D. Maxwell, J. TiradoRives, J. Am. Chem. Soc.

25 Nov 2009: tion were followed by the reassignments of velocities from the Maxwell.

16 Jan 2011: Casadio, Nucleic Acids Res., 2005,. 33, W306–W310.57 K. L. Maxwell, A.

28 Apr 2010: J. Chem. TheoryComput. 2008, 4, 435–447. (63) Jorgensen, W. L.; Maxwell, D.

3 Jan 2007: Structural Ensemble Determination by Molecular DynamicsSimulations with Ensemble-Averaged Restraints.Molecular dynam-ics simulations were started from a structure equilibrated at 300 K;initial velocities were randomly assigned from a

8 Jul 2009: used a 2 fs integration time step and covalent bonds involvinghydrogen atoms were constrained with SHAKE.30 All simulationswere performed at 300 K; initial velocities were randomly assignedfrom a Maxwell-Boltzmann

16 Jan 2011: This was achieved by gently raising the restraint force constant. The initial velocities were randomly assigned from a Maxwell-Boltzmann distribution at 298 K.

15 Jan 2012: Experimental free energy surfaces reveal themechanisms of maintenance of protein solubilityAlfonso De Simonea, Anne Dhulesiab, Gemma Soldic, Michele Vendruscolob, Shang-Te Danny Hsud,e,Fabrizio Chitic,1, and Christopher M. Dobsonb,1. aDivision of

6 Jan 2014: BioSpin Corporation, Billerica, Massachusetts 01821, United StatesJames Clerk Maxwell Building, School of Physics, University of Edinburgh, The Kings Buildings, Mayfield Road, Edinburgh EH93JZ, United Kingdom.