References
63
63. Sugita Y, Okamoto Y (1999) Replica-exchange molecular dynamics method for protein folding.
Chem Phys Lett 314:141–151
64. Darden T, York D, Pedersen L (1993) Particle mesh Ewald: an N-log(N) method for Ewald
sums in large systems. J Chem Phys 98:10089–10092
65. Bussi G, Donadio D, Parrinello M (2007) Canonical sampling through velocity rescaling. J
Chem Phys 126:014101
66. Berendsen HJC, Postma JPM, Gunsteren WFv, DiNola A, Haak JR (1984) Molecular dynamics
with coupling to an external bath. J Chem Phys 81:3684–3690
67. Hess B, Bekker H, Berendsen HJC, Fraaije JGEM (1997) LINCS: a linear constraint solver for
molecular simulations. J Comput Chem 18:1463–1472
68. Lin IC, Tuckerman ME (2010) Enhanced conformational sampling of peptides via reduced
side-chain and solvent masses. J Phys Chem B 114:15935–15940
69. Prakash MK, Barducci A, Parrinello M (2011) Replica temperatures for uniform exchange
and efficient roundtrip times in explicit solvent parallel tempering simulations. J Chem Theory
Comput 7:2025–2027
70. Daura X, Gademann K, Jaun B, Seebach D, van Gunsteren WF, Mark AE (1999) Peptide
folding: when simulation meets experiment. Angew Chem Int Ed 38:236–240
63
63. Sugita Y, Okamoto Y (1999) Replica-exchange molecular dynamics method for protein folding.
Chem Phys Lett 314:141–151
64. Darden T, York D, Pedersen L (1993) Particle mesh Ewald: an N-log(N) method for Ewald
sums in large systems. J Chem Phys 98:10089–10092
65. Bussi G, Donadio D, Parrinello M (2007) Canonical sampling through velocity rescaling. J
Chem Phys 126:014101
66. Berendsen HJC, Postma JPM, Gunsteren WFv, DiNola A, Haak JR (1984) Molecular dynamics
with coupling to an external bath. J Chem Phys 81:3684–3690
67. Hess B, Bekker H, Berendsen HJC, Fraaije JGEM (1997) LINCS: a linear constraint solver for
molecular simulations. J Comput Chem 18:1463–1472
68. Lin IC, Tuckerman ME (2010) Enhanced conformational sampling of peptides via reduced
side-chain and solvent masses. J Phys Chem B 114:15935–15940
69. Prakash MK, Barducci A, Parrinello M (2011) Replica temperatures for uniform exchange
and efficient roundtrip times in explicit solvent parallel tempering simulations. J Chem Theory
Comput 7:2025–2027
70. Daura X, Gademann K, Jaun B, Seebach D, van Gunsteren WF, Mark AE (1999) Peptide
folding: when simulation meets experiment. Angew Chem Int Ed 38:236–240
