Valentin V. Karasiev*, Travis Sjostrom, James Dufty, and S. B. Trickey. Accurate Homogeneous Electron Gas Exchange-Correlation Free Energy for Local Spin-Density Calculations PHYSICAL REVIEW LETTERS 112, 076403 (2014), 2014-02-20 Abstract: An accurate analytical parametrization for the exchange-correlation free energy of… Read More
Geographic and Taxonomic Disparities in Species Diversity: Dispersal and Diversification Rates Across Wallace’s Line
Christine D. Bacon, François Michonneau, Andrew J. Henderson, Miles J. McKenna, Arwen M. Milroy, and Mark P. Simmons. Geographic and Taxonomic Disparities in Species Diversity: Dispersal and Diversification Rates Across Wallace’s Line EVOLUTION, 2013-12-05 Abstract: Broad-scale patterns of species diversity… Read More
A Method for Detecting Positive Growth Autocorrelation without Marking Individuals
Mollie E. Brooks, Michael W. McCoy, Benjamin M. Bolker. A Method for Detecting Positive Growth Autocorrelation without Marking Individuals PLOS ONE, 2013-10-28 Abstract: In most ecological studies, within-group variation is a nuisance that obscures patterns of interest and reduces statistical… Read More
Nonempirical generalized gradient approximation free-energy functional for orbital-free simulations
Valentin V. Karasiev, Debajit Chakraborty, Olga A. Shukruto, and S.B. Trickey. Non-empirical generalized gradient approximation free-energy functional for orbital-free simulations PHYSICAL REVIEW B 88, 161108(R) (2013), 2013-10-28 Abstract: We report a purely non-empirical generalized gradient approximation for the non-interacting free… Read More
Rational Design of Particle Mesh Ewald Compatible Lennard-Jones Parameters for +2 Metal Cations in Explicit Solvent
Pengfei Li, Benjamin Paul Roberts, Dhruva Kumar Chakravorty, and Kenneth Malcolm Merz. Rational Design of Particle Mesh Ewald Compatible Lennard-Jones Parameters for +2 Metal Cations in Explicit Solvent Rational Design of Particle Mesh Ewald Compatible Lennard-Jones Parameters for +2 Metal… Read More
Solution NMR refinement of a metal ion bound protein using metal ion inclusive restrained molecular dynamics methods
Dhruva K. Chakravorty, Bing Wang, Chul Won Lee, Alfredo J. Guerra, David P. Giedroc, Kenneth M. Merz Jr.. Solution NMR refinement of a metal ion bound protein using metal ion inclusive restrained molecular dynamics methods Journal of Biomolecular NMR, 2013-05-14… Read More
Quantum phase transitions in a pseudogap Anderson-Holstein model
Mengxing Cheng and Kevin Ingersent . Quantum phase transitions in a pseudogap Anderson-Holstein model Phys. Rev. B 87, 075145 (2013), 2013-02-26 Abstract: We study a pseudogap Anderson-Holstein model of a magnetic impurity level that hybridizes with a conduction band whose… Read More
A Targeted Enrichment Strategy for Massively Parallel Sequencing of Angiosperm Plastid Genomes
Gregory W. Stull, Michael J. Moore, Venkata S. Mandala, Norman A. Douglas, Heather-Rose Kates, Xinshuai Qi, Samuel F. Brockington, Pamela S. Soltis, Douglas E. Soltis and Matthew A. Gitzendanner. A Targeted Enrichment Strategy for Massively Parallel Sequencing of Angiosperm Plastid… Read More
Power-performance Co-optimization of Throughput Core Architecture using Resistive Memory
Nilanjan Goswami, Bingyi Cao, Tao Li. Power-performance Co-optimization of Throughput Core Architecture using Resistive Memory IEEE International Symposium on High Performance Computer Architecture, 2013-01-25 Abstract: Massively parallel computing on throughput computers such as GPUs requires myriad memory accesses to register… Read More
Finding a needle in the haystack: computational modeling of Mg2+ binding in the active site of protein farnesyltransferase.
Yang Y, Chakravorty DK, Merz KM Jr.. Finding a needle in the haystack: computational modeling of Mg2+ binding in the active site of protein farnesyltransferase. Biochemistry. 2010 Nov 9;49(44):9658-66, 2010-10-05 Abstract: Studies aimed at elucidating the unknown Mg2+ binding site… Read More