The conformations and stabilities of the β-hairpin model peptides of Waters (Riemen, A. J.; Waters, M. L. Biochemistry 2009, 48, 1525; Hughes, R. M.; Benshoff, M. L.; Waters, M. L. Chemistry 2007, 13, 5753) have been experimentally characterized as a function of lysine ε-methylation. These models were developed to explore molecular recognition of known epigenetic recognition motifs. This system offered an opportunity to computationally examine the role of cation−π interactions, desolvation of the ε-methylated ammonium groups, and aromatic/aromatic interactions on the observed differences in NMR spectra. AMOEBA, a second-generation force field (Ponder, J. W.; Wu, C.; Ren, P.; Pande, V. S.; Chodera, J. D.; Schnieders, M. J.; Haque, I.; Mobley...
The structure and dynamics of methylammonium formate (MAF), methylamine (MA) and formic acid (FOR) i...
Aqueous solvation of carboxylate groups, as present in the glycine zwitterion and the dipeptide aspa...
Cation-π interactions between tryptophan and choline or trimethylated lysines are vital for many bio...
Two tryptophan residues were incorporated on one face of a β-hairpin peptide to form an aromatic poc...
Molecular dynamics (MD) simulations of short peptides in water were performed to establish whether i...
Molecular dynamics (MD) simulations of short peptides in water were performed to establish whether i...
Posttranslational modifications of histone proteins regulate gene expression via complex protein–pro...
Molecular dynamics (MD) simulations have been used to characterize the effects of backbone N-aminati...
Understanding the molecular mechanisms that allow some organisms to survive in extremely harsh condi...
Molecular dynamics (MD) simulations have been used to characterize the effects of backbone N-aminati...
Histone lysine methylation (Kme) encodes essential information modulating many biological processes ...
BACKGROUND: Histone demethylase, JMJD2A, specifically recognizes and binds to methylated lysine resi...
Lysine methylation is an important posttranslational modification that is responsible for the proper...
There are frequent contacts between aromatic rings and sulfur atoms in proteins. However, it is uncl...
Background: Histone demethylase, JMJD2A, specifically recognizes and binds to methylated lysine resi...
The structure and dynamics of methylammonium formate (MAF), methylamine (MA) and formic acid (FOR) i...
Aqueous solvation of carboxylate groups, as present in the glycine zwitterion and the dipeptide aspa...
Cation-π interactions between tryptophan and choline or trimethylated lysines are vital for many bio...
Two tryptophan residues were incorporated on one face of a β-hairpin peptide to form an aromatic poc...
Molecular dynamics (MD) simulations of short peptides in water were performed to establish whether i...
Molecular dynamics (MD) simulations of short peptides in water were performed to establish whether i...
Posttranslational modifications of histone proteins regulate gene expression via complex protein–pro...
Molecular dynamics (MD) simulations have been used to characterize the effects of backbone N-aminati...
Understanding the molecular mechanisms that allow some organisms to survive in extremely harsh condi...
Molecular dynamics (MD) simulations have been used to characterize the effects of backbone N-aminati...
Histone lysine methylation (Kme) encodes essential information modulating many biological processes ...
BACKGROUND: Histone demethylase, JMJD2A, specifically recognizes and binds to methylated lysine resi...
Lysine methylation is an important posttranslational modification that is responsible for the proper...
There are frequent contacts between aromatic rings and sulfur atoms in proteins. However, it is uncl...
Background: Histone demethylase, JMJD2A, specifically recognizes and binds to methylated lysine resi...
The structure and dynamics of methylammonium formate (MAF), methylamine (MA) and formic acid (FOR) i...
Aqueous solvation of carboxylate groups, as present in the glycine zwitterion and the dipeptide aspa...
Cation-π interactions between tryptophan and choline or trimethylated lysines are vital for many bio...