… of dihedral terms and protein–water van der Waals interactions if we insist on a unified
protein force field to be used for both folded and disordered proteins. The electrostatic and …

… intrinsically disordered protein (IDP)-specific force fields could substantially reproduce the
experimental observables in force field … for short peptides/proteins, reasonably well for large …

… of the force fields to both ordered and disordered proteins. Here, we … of force fields
recommended for intrinsically disordered proteins in molecular dynamics simulations of three …

… force fields were systematically tested and compared in terms of their ability to describe the
structural ensemble of the IDP. The protein force field/… -enhanced sampling simulations with …

… -residue-long phosphorylated IDPs in several force fields, where it was suggested to … force
fields [22]. In this study, we made a further comparison of the two aforementioned force fields, …

… predictive power of MD simulations. These efforts would lead to environment-specific force
fields. Here, we document our very first effort in developing such a force field, which is termed …

… MD simulation studies of IDPs, including all-atom force field development, enhanced sampling
methods, and applications in the simulations of binding and interactions involving IDPs. …

… recent development of molecular dynamics (MD) force fields … constants of the intrinsically
disordered proteins α-synuclein … performance of four recent MD force fields, namely, AMBER …

… from the ff99SBws force field (Table 1). For force field variants with two or more residues k
ψ modified, we find that the deviations consistent with overly helical simulations are reduced …

… amino-acid groups including certain disorder-promoting amino acids. Here, we propose
and demonstrate the use of two protein force fields compatible with three-point CHARMM-…