Brad A Bauer
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Explore the profile of Brad A Bauer including associated specialties, affiliations and a list of published articles.
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19
Citations
143
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Recent Articles
11.
Bauer B, Lucas T, Meninger D, Patel S
Chem Phys Lett
. 2011 Jun;
508(4-6):289-294.
PMID: 21647243
We investigate permeation energetics of water entering a model dimyristoylphosphatidylcholine (DMPC) bilayer via molecular dynamics simulations using polarizable Charge Equilibration (CHEQ) models. Potentials of mean force show 4.5-5.5 kcal/mol barriers...
12.
Bauer B, Zhong Y, Meninger D, Davis J, Patel S
J Mol Graph Model
. 2011 Mar;
29(6):876-87.
PMID: 21414823
We study the water-hexane interface using molecular dynamics (MD) and polarizable charge equilibration (CHEQ) force fields. Bulk densities for TIP4P-FQ water and hexane, 1.0086±0.0002 and 0.6378±0.0001 g/cm(3), demonstrate excellent agreement...
13.
Bauer B, Davis J, Taufer M, Patel S
J Comput Chem
. 2010 Sep;
32(3):375-85.
PMID: 20862755
Molecular dynamics (MD) simulations are a vital tool in chemical research, as they are able to provide an atomistic view of chemical systems and processes that is not obtainable through...
14.
Bauer B, Lucas T, Krishtal A, Van Alsenoy C, Patel S
J Phys Chem A
. 2010 Aug;
114(34):8984-92.
PMID: 20684565
The results of iterative Hirshfeld partitioning on the polarizability of monovalent anions (F(-), Cl(-), and Br(-)) and Na(+) in water clusters ranging from n = 0 to n = 25...
15.
Bauer B, Patel S
J Phys Chem B
. 2010 Jun;
114(24):8107-17.
PMID: 20509706
Hydrophobic effects continue to be an active area of research due to implications for a wide range of physicochemical phenomena. Molecular dynamics simulations have been used extensively in the study...
16.
Bauer B, Patel S
J Chem Phys
. 2010 Jan;
132(2):024713.
PMID: 20095700
We present molecular dynamics simulations of the liquid-vapor interface of 1M salt solutions of nonpolarizable NaCl, NaBr, and NaI in polarizable transferable intermolecular potential 4-point with charge dependent polarizability water...
17.
Patel S, Davis J, Bauer B
J Am Chem Soc
. 2009 Oct;
131(39):13890-1.
PMID: 19788320
All-atom molecular dynamics simulations have been applied in the recent past to explore the free energetics underlying ion transport processes in biological ion channels. Roux and co-workers, Kuyucak and co-workers,...
18.
Bauer B, Patel S
J Chem Phys
. 2009 Sep;
131(8):084709.
PMID: 19725623
We present an extension of the TIP4P-QDP model, TIP4P-QDP-LJ, that is designed to couple changes in repulsive and dispersive nonbond interactions to changes in polarizability. Polarizability is intimately related to...
19.
Patel S, Zhong Y, Bauer B, Davis J
J Phys Chem B
. 2009 Jul;
113(27):9241-54.
PMID: 19569724
We present results from molecular dynamics simulations of methanol-water solutions using charge equilibration force fields to explicitly account for nonadditive electronic interaction contributions to the potential energy. We study solutions...