Molecular dynamics simulation as an important complement of experiment is widely used to study protein structures and functions. However, previous studies indicate that the current force fields cannot, simultaneously, provide accurate descriptions of folded proteins and intrinsically disordered proteins (IDPs). Therefore, a correction maps (CMAP)-optimized force field based on the Amber ff03 force field (termed ff03CMAP herein) was developed for a balanced sampling of folded proteins and IDPs. Extensive validations of short peptides, folded proteins, disordered proteins, and fast-folding proteins show that simulated chemical shifts, J-coupling constants, order parameters, and residual dipolar couplings (RDCs) with the ff03CMAP force field a...
While most force field efforts in biomolecular simulation have focused on the parametrization of the...
While most force field efforts in biomolecular simulation have focused on the parametrization of the...
An increasing number of studies using molecular dynamics (MD) simulations of unfolded and intrinsica...
Intrinsically disordered proteins (IDPs) have received increasing attention in recent studies due to...
Intrinsically disordered proteins (IDPs) or intrinsically disordered regions do not have a fixed ter...
Intrinsically disordered proteins are proteins which lack of specific tertiary structure and unable ...
Molecular dynamics (MD) simulation is a valuable tool for characterizing the structural dynamics of ...
Over 40% of eukaryotic proteomic sequences have been predicted to be intrinsically disordered protei...
The applicability of molecular dynamics simulations for studies of protein folding or intrinsically ...
The applicability of molecular dynamics simulations for studies of protein folding or intrinsically ...
The applicability of molecular dynamics simulations for studies of protein folding or intrinsically ...
The applicability of molecular dynamics simulations for studies of protein folding or intrinsically ...
The all-atom additive CHARMM36 protein force field is widely used in molecular modeling and simulati...
The all-atom additive CHARMM36 protein force field is widely used in molecular modeling and simulati...
Intrinsically disordered proteins (IDPs) are widely distributed across eukaryotic cells, playing imp...
While most force field efforts in biomolecular simulation have focused on the parametrization of the...
While most force field efforts in biomolecular simulation have focused on the parametrization of the...
An increasing number of studies using molecular dynamics (MD) simulations of unfolded and intrinsica...
Intrinsically disordered proteins (IDPs) have received increasing attention in recent studies due to...
Intrinsically disordered proteins (IDPs) or intrinsically disordered regions do not have a fixed ter...
Intrinsically disordered proteins are proteins which lack of specific tertiary structure and unable ...
Molecular dynamics (MD) simulation is a valuable tool for characterizing the structural dynamics of ...
Over 40% of eukaryotic proteomic sequences have been predicted to be intrinsically disordered protei...
The applicability of molecular dynamics simulations for studies of protein folding or intrinsically ...
The applicability of molecular dynamics simulations for studies of protein folding or intrinsically ...
The applicability of molecular dynamics simulations for studies of protein folding or intrinsically ...
The applicability of molecular dynamics simulations for studies of protein folding or intrinsically ...
The all-atom additive CHARMM36 protein force field is widely used in molecular modeling and simulati...
The all-atom additive CHARMM36 protein force field is widely used in molecular modeling and simulati...
Intrinsically disordered proteins (IDPs) are widely distributed across eukaryotic cells, playing imp...
While most force field efforts in biomolecular simulation have focused on the parametrization of the...
While most force field efforts in biomolecular simulation have focused on the parametrization of the...
An increasing number of studies using molecular dynamics (MD) simulations of unfolded and intrinsica...