TY  - GEN
AU  - Markthaler,Daniel
AU  - Kraus,Hamzeh
AU  - Hansen,Niels
TI  - Overcoming Convergence Issues in Free-Energy Calculations of Amide-to-Ester Mutations in the Pin1-WW Domain
SN  - 1549-960X
PY  - 2019///1004
KW  - Amides
KW  - chemistry
KW  - Amino Acid Sequence
KW  - Esters
KW  - Humans
KW  - Hydrogen Bonding
KW  - Molecular Dynamics Simulation
KW  - Mutation
KW  - NIMA-Interacting Peptidylprolyl Isomerase
KW  - Protein Folding
KW  - Protein Stability
KW  - Thermodynamics
KW  - WW Domains
N1  - Publication Type: Journal Article; Research Support, Non-U.S. Gov't
UR  - https://doi.org/10.1021/acs.jcim.8b00581
ER  -