Andrew C Simmonett
Overview
Explore the profile of Andrew C Simmonett including associated specialties, affiliations and a list of published articles.
Author names and details appear as published. Due to indexing inconsistencies, multiple individuals may share a name, and a single author may have variations. MedLuna displays this data as publicly available, without modification or verification
Snapshot
Snapshot
Articles
63
Citations
2059
Followers
0
Related Specialties
Related Specialties
Top 10 Co-Authors
Top 10 Co-Authors
Published In
Affiliations
Affiliations
Soon will be listed here.
Recent Articles
11.
Simmonett A, Brooks B
J Chem Phys
. 2021 Feb;
154(5):054112.
PMID: 33557541
Particle Mesh Ewald (PME) has become a standard method for treating long-range electrostatics in molecular simulations. Although the method has inferior asymptotic computational complexity to its linear scaling competitors, it...
12.
Pan X, Nam K, Epifanovsky E, Simmonett A, Rosta E, Shao Y
J Chem Phys
. 2021 Jan;
154(2):024115.
PMID: 33445891
In a previous work [Pan et al., Molecules 23, 2500 (2018)], a charge projection scheme was reported, where outer molecular mechanical (MM) charges [>10 Å from the quantum mechanical (QM)...
13.
Smith D, Burns L, Simmonett A, Parrish R, Schieber M, Galvelis R, et al.
J Chem Phys
. 2020 May;
152(18):184108.
PMID: 32414239
PSI4 is a free and open-source ab initio electronic structure program providing implementations of Hartree-Fock, density functional theory, many-body perturbation theory, configuration interaction, density cumulant theory, symmetry-adapted perturbation theory, and...
14.
Kramer A, Pickard 4th F, Huang J, Venable R, Simmonett A, Reith D, et al.
J Chem Theory Comput
. 2019 Apr;
15(6):3854-3867.
PMID: 31002505
Atomistic biomolecular simulations predominantly utilize additive force fields (FF), where the electrostatic potential is modeled by fixed point charges. Among other consequences, the lack of polarizability in these models undermines...
15.
Smith D, Burns L, Sirianni D, Nascimento D, Kumar A, James A, et al.
J Chem Theory Comput
. 2018 May;
14(7):3504-3511.
PMID: 29771539
Psi4NumPy demonstrates the use of efficient computational kernels from the open-source Psi4 program through the popular NumPy library for linear algebra in Python to facilitate the rapid development of clear,...
16.
Leonard A, Simmonett A, Pickard 4th F, Huang J, Venable R, Klauda J, et al.
J Chem Theory Comput
. 2017 Dec;
14(2):948-958.
PMID: 29268012
Long-range Lennard-Jones (LJ) interactions have a significant impact on the structural and thermodynamic properties of nonpolar systems. While several methods have been introduced for the treatment of long-range LJ interactions...
17.
Huang J, Simmonett A, Pickard 4th F, MacKerell Jr A, Brooks B
J Chem Phys
. 2017 Nov;
147(16):161702.
PMID: 29096511
The induced dipole and the classical Drude oscillator represent two major approaches for the explicit inclusion of electronic polarizability into force field-based molecular modeling and simulations. In this work, we...
18.
Eastman P, Swails J, Chodera J, McGibbon R, Zhao Y, Beauchamp K, et al.
PLoS Comput Biol
. 2017 Jul;
13(7):e1005659.
PMID: 28746339
OpenMM is a molecular dynamics simulation toolkit with a unique focus on extensibility. It allows users to easily add new features, including forces with novel functional forms, new integration algorithms,...
19.
Parrish R, Burns L, Smith D, Simmonett A, DePrince 3rd A, Hohenstein E, et al.
J Chem Theory Comput
. 2017 May;
13(7):3185-3197.
PMID: 28489372
Psi4 is an ab initio electronic structure program providing methods such as Hartree-Fock, density functional theory, configuration interaction, and coupled-cluster theory. The 1.1 release represents a major update meant to...
20.
Huang J, Mei Y, Konig G, Simmonett A, Pickard 4th F, Wu Q, et al.
J Chem Theory Comput
. 2017 Jan;
13(2):679-695.
PMID: 28081366
In this work, we report two polarizable molecular mechanics (polMM) force field models for estimating the polarization energy in hybrid quantum mechanical molecular mechanical (QM/MM) calculations. These two models, named...