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Variational optimization of an all-atom implicit solvent force field to match explicit solvent simulation data
Sandro Bottaro,
Kresten Lindorff-Larsen
, Robert B. Best
Biomolecular Sciences
29
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Alfabetisk
Fysik og astronomi
approximation
11%
atoms
44%
costs
16%
data simulation
100%
energy
6%
entropy
15%
exclusion
24%
field theory (physics)
89%
folding
44%
methodology
17%
nuclear magnetic resonance
17%
optimization
57%
peptides
72%
performance
9%
proteins
70%
screening
19%
simulation
33%
solvation
48%
torsion
21%
water
12%
Teknik og materialevidenskab
Atoms
90%
Costs
8%
Entropy
18%
Nuclear magnetic resonance
26%
Peptides
86%
Protein folding
32%
Proteins
60%
Screening
20%
Solvation
70%
Torsional stress
22%
Water
11%
Kemiske forbindelser
Application
6%
Dimension
16%
Energy
10%
Environment
12%
Force
59%
NMR Data
21%
Peptide
38%
Protein
36%
Simulation
55%
Solvation
37%
Solvent
41%
Solvent Effect
20%
Time
7%
Torsion
22%