Andrew C Simmonett
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Explore the profile of Andrew C Simmonett including associated specialties, affiliations and a list of published articles.
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63
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2059
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Recent Articles
21.
Simmonett A, Pickard 4th F, Ponder J, Brooks B
J Chem Phys
. 2016 Nov;
145(16):164101.
PMID: 27802661
Many cutting edge force fields include polarization, to enhance their accuracy and range of applicability. In this work, we develop efficient strategies for the induced dipole polarization method. By fitting...
22.
Pickard 4th F, Konig G, Simmonett A, Shao Y, Brooks B
Bioorg Med Chem
. 2016 Sep;
24(20):4988-4997.
PMID: 27667551
The non-Boltzmann Bennett (NBB) free energy estimator method is applied to 21 molecules from the blind subset of the SAMPL4 challenge. When NBB is applied with the SMD implicit solvent...
23.
Pickard 4th F, Konig G, Tofoleanu F, Lee J, Simmonett A, Shao Y, et al.
J Comput Aided Mol Des
. 2016 Sep;
30(11):1087-1100.
PMID: 27646286
The computation of distribution coefficients between polar and apolar phases requires both an accurate characterization of transfer free energies between phases and proper accounting of ionization and protomerization. We present...
24.
Konig G, Pickard 4th F, Huang J, Simmonett A, Tofoleanu F, Lee J, et al.
J Comput Aided Mol Des
. 2016 Sep;
30(11):989-1006.
PMID: 27577746
One of the central aspects of biomolecular recognition is the hydrophobic effect, which is experimentally evaluated by measuring the distribution coefficients of compounds between polar and apolar phases. We use...
25.
Czako G, Matyus E, Simmonett A, Csaszar A, Schaefer 3rd H, Allen W
J Chem Theory Comput
. 2015 Dec;
4(8):1220-9.
PMID: 26631698
Converged first-principles proton affinities (PA) of ammonia and carbon monoxide have been determined by the focal-point analysis (FPA) approach, thus fixing the high and low ends of the molecular proton...
26.
Wu Q, Hao Q, Wilke J, Simmonett A, Yamaguchi Y, Li Q, et al.
J Chem Theory Comput
. 2015 Dec;
6(10):3122-30.
PMID: 26616774
Maier et al. found that photolysis of singlet cyclopropenylidene (1S) in a matrix yields triplet propargylene (2T), which upon further irradiation is converted to singlet propadienylidene (vinylidenecarbene, 3S). Their discovery...
27.
Cheng Q, Simmonett A, Evangelista F, Yamaguchi Y, Schaefer 3rd H
J Chem Theory Comput
. 2015 Dec;
6(6):1915-23.
PMID: 26615850
The cyclic, trans, and cis BNNO molecules and the two isomerization reactions on their doublet electronic states potential energy surface (PES) are systematically investigated. Ab initio self-consistent field, complete active...
28.
Konig G, Mei Y, Pickard 4th F, Simmonett A, Miller B, Herbert J, et al.
J Chem Theory Comput
. 2015 Nov;
12(1):332-44.
PMID: 26613419
A recently developed MESS-E-QM/MM method (multiple-environment single-system quantum mechanical molecular/mechanical calculations with a Roothaan-step extrapolation) is applied to the computation of hydration free energies for the blind SAMPL4 test set...
29.
Sokolov A, Mittal S, Simmonett A, Schaefer 3rd H
J Chem Theory Comput
. 2015 Nov;
8(11):4323-9.
PMID: 26605595
The t-butyl radical and its anion are studied theoretically using state-of-the-art quantum mechanical methods including coupled cluster theory with full single, double, and triple excitations (CCSDT) and CCSDT with perturbative...
30.
Tan M, Tran K, Pickard 4th F, Simmonett A, Brooks B, Ichiye T
J Phys Chem B
. 2015 Nov;
120(8):1833-42.
PMID: 26562223
Water is the most common liquid on this planet, with many unique properties that make it essential for life as we know it. These properties must arise from features in...