On the importance of accounting for nuclear quantum effects in ab initio calibrated force fields in biological simulations (vol 115, pg 8878, 2018)

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Pereyaslavets, Leonid
Kurnikov, Igor
Kamath, Ganesh
Butin, Oleg
Illarionov, Alexey
Leontyev, Igor
Olevanov, Michael
Levitt, Michael
Kornberg, Roger D.
Fain, Boris
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O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];
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07 ; 0710 ; 09 ;
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页码:E9258 / +
页数:6
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[1]  
Allen M. P., 1987, COMPUTER SIMULATION
[2]  
Allinger NL, 1976, ADV PHYS ORG CHEM, V13, P1, DOI DOI 10.1016/S0065-3160(08)60212-9
[3]   Interaction of the van der Waals type between three atoms [J].
Axilrod, BM ;
Teller, E .
JOURNAL OF CHEMICAL PHYSICS, 1943, 11 (06) :299-300
[4]   Development of a "First Principles" Water Potential with Flexible Monomers: Dimer Potential Energy Surface, VRT Spectrum, and Second Virial Coefficient [J].
Babin, Volodymyr ;
Leforestier, Claude ;
Paesani, Francesco .
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2013, 9 (12) :5395-5403
[5]   Constant pressure path integral molecular dynamics studies of quantum effects in the liquid state properties of n-alkanes [J].
Balog, E ;
Hughes, AL ;
Martyna, GJ .
JOURNAL OF CHEMICAL PHYSICS, 2000, 112 (02) :870-880
[6]   A WELL-BEHAVED ELECTROSTATIC POTENTIAL BASED METHOD USING CHARGE RESTRAINTS FOR DERIVING ATOMIC CHARGES - THE RESP MODEL [J].
BAYLY, CI ;
CIEPLAK, P ;
CORNELL, WD ;
KOLLMAN, PA .
JOURNAL OF PHYSICAL CHEMISTRY, 1993, 97 (40) :10269-10280
[7]   Arbitrary order permanent Cartesian multipolar electrostatic interactions [J].
Boateng, H. A. ;
Todorov, I. T. .
JOURNAL OF CHEMICAL PHYSICS, 2015, 142 (03)
[8]  
Born M, 1927, ANN PHYS-BERLIN, V84, P0457
[9]   Appointing silver and bronze standards for noncovalent interactions: A comparison of spin-component-scaled (SCS), explicitly correlated (F12), and specialized wavefunction approaches [J].
Burns, Lori A. ;
Marshall, Michael S. ;
Sherrill, C. David .
JOURNAL OF CHEMICAL PHYSICS, 2014, 141 (23)
[10]   THE FORMULATION OF QUANTUM-STATISTICAL MECHANICS BASED ON THE FEYNMAN PATH CENTROID DENSITY .4. ALGORITHMS FOR CENTROID MOLECULAR-DYNAMICS [J].
CAO, JS ;
VOTH, GA .
JOURNAL OF CHEMICAL PHYSICS, 1994, 101 (07) :6168-6183