scholarly journals Effects of All-Atom Molecular Mechanics Force Fields on Amyloid Peptide Assembly: The Case of Aβ16–22 Dimer

2019 ◽  
Vol 15 (2) ◽  
pp. 1440-1452 ◽  
Author(s):  
Viet Hoang Man ◽  
Xibing He ◽  
Philippe Derreumaux ◽  
Beihong Ji ◽  
Xiang-Qun Xie ◽  
...  
Keyword(s):  
Molecular Mechanics ◽  
Force Fields ◽  
Amyloid Peptide ◽  
Peptide Assembly

Automated Parametrization of Biomolecular Force Fields from Quantum Mechanics/Molecular Mechanics (QM/MM) Simulations through Force Matching

2007 ◽  
Vol 3 (2) ◽  
pp. 628-639 ◽  
Author(s):  
Patrick Maurer ◽  
Alessandro Laio ◽  
Håkan W. Hugosson ◽  
Maria Carola Colombo ◽  
Ursula Rothlisberger
Keyword(s):  
Quantum Mechanics ◽  
Molecular Mechanics ◽  
Force Fields ◽  
Force Matching

A new electrostatic model for molecular mechanics force fields

2000 ◽  
Vol 556 (1-3) ◽  
pp. 1-21 ◽  
Author(s):  
B. Mannfors ◽  
K. Palmo ◽  
S. Krimm
Keyword(s):  
Molecular Mechanics ◽  
Force Fields ◽  
Electrostatic Model

Inclusion of charge and polarizability fluxes provides needed physical accuracy in molecular mechanics force fields

2006 ◽  
Vol 429 (4-6) ◽  
pp. 628-632 ◽  
Author(s):  
Kim Palmo ◽  
Berit Mannfors ◽  
Noemi G. Mirkin ◽  
Samuel Krimm
Keyword(s):  
Molecular Mechanics ◽  
Force Fields

Molecular mechanics force fields for linear metallocenes

1992 ◽  
Vol 114 (18) ◽  
pp. 7264-7272 ◽  
Author(s):  
Thompson N. Doman ◽  
Clark R. Landis ◽  
B. Bosnich
Keyword(s):  
Molecular Mechanics ◽  
Force Fields

Molecular Mechanics and Comparison of Force Fields

ChemInform ◽  
2004 ◽  
Vol 35 (28) ◽  
Author(s):  
Tommy Liljefors ◽  
Klaus Gundertofte ◽  
Per-Ola Norrby ◽  
Ingrid Pettersson
Keyword(s):  
Molecular Mechanics ◽  
Force Fields

scholarly journals Application of Q2MM to predictions in stereoselective synthesis

2018 ◽  
Vol 54 (60) ◽  
pp. 8294-8311 ◽  
Author(s):  
Anthony R. Rosales ◽  
Taylor R. Quinn ◽  
Jessica Wahlers ◽  
Anna Tomberg ◽  
Xin Zhang ◽  
...  
Keyword(s):  
Transition State ◽  
Molecular Mechanics ◽  
Stereoselective Synthesis ◽  
Force Fields ◽  
Accurate Prediction ◽  
State Force

Transition state force fields derived by Quantum Guided Molecular Mechanics (Q2MM) allows the rapid and accurate prediction of stereoselectivity.

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