个人简介

ACS Award for Encouraging Disadvantaged Students into Careers in the Chemical Sciences (2014), Diversity Champion Award (GT, 2013), Fellow, American Physical Society (APS, 2011); Fellow, American Chemical Society (ACS, 2010); Fellow, American Association for the Advancement of Science (AAAS, 2004). Outstanding Service Award, ACS Georgia Local Section (2012); Vasser Woolley Faculty Felllow (2011-2013); Humboldt Research Fellow (2006-2007); Goizueta Foundation Jr. Professor (2002-2007); Alfred P. Sloan Fellow (2000); Research Corporation Cottrell Scholar (1999); Sigma Xi Young Faculty Award (GT-1999); Blanchard Assistant Professor of Chemistry (1999-2001); and NSF CAREER Award (1997-2002).

研究领域

Biomolecular Structure and Function/Materials Chemistry/Molecular Biophysics/Multiscale Theory and Simulation/Nanoscience and Technology/Physical Chemistry/Spectroscopy and Dynamics/Theoretical Chemistry/Theory and Modeling

Chemical Dynamics in Complex Environments. Most of chemistry takes place under heterogeneous conditions involving interactions and motions occurring at multiple length scales. We study the interplay between molecular motions —such as reactions or rearrangements— and changes in their environments. The latter can arise because of external driving conditions —such as shearing— or from collective changes in the system —such as from an overall change in the chemical composition driven by the reactions themselves. We use reduced dimensional models which require the introduction of nostationary friction kernels associated with the solvent response. We also use simulations to reveal the complexity in the dynamics of the system and the time-dependent nonuniform environments. Dynamics of Structured Particles. Nano- and meso- scale particles self-assemble into macroscopic assemblies with a large dynamic range in their properties. We are interested in understanding how the interactions and structure at the shortest scales leads to these emergent properties in static and temporal regimes. Examples of such materials include nanorods diffusing through static or mobile scattered and the assembly of amorphous suspensions of Janus particles. Protein Dynamics and Binding. The adaptive steered molecular dynamics (ASMD) allows us to obtain the energetics of a protein along a chosen path quickly and accurately. We are using ASMD to understand the path along which a protein can be opened by revealing which structural components (such as hydrogen bonds) persist along the path. In addition, we have used minimalist lattice and off-lattice models to obtain rich insight characterizing the universal behavior of protein folding and unfolding without suffering high computational costs. Monte Carlo simulations of designed minimalist proteins are being analyzed through novel projections to provide a better understanding of the connection between structure and protein dynamics.

近期论文

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G. T. Craven, T. Bartsch and R. Hernandez, "Chemical reactions induced by oscillating external fields in weak thermal environments," J. Chem. Phys. 142, 074108 (2015). (doi: 10.1063/1.4907590) P. L. Garcia Muller, R. Hernandez, R. M. Benito and F. Borondo, "The role of the CN vibration in the activated dynamics of LiNC → LiCN isomerization in argon-solvent at high temperatures," J. Chem. Phys. 141, 074312 (2014). (doi: 10.1063/1.4892921) R. Hernandez and S. Watt in "A top-down approach for diversity and inclusion in chemistry departments," Careers, Entrepreneurship, and Diversity: Challenges and Opportunities in the Global Chemistry Enterprise, ACS Symposium Series 1169, edited by H. N. Cheng, S. Shah, and M. L. Wu, Chapter. 19, pp. 207-224 (American Chemical Society, Washington DC, 2014). (ISBN13: 9780841229709, eISBN: 9780841229716, doi: 10.1021/bk-2014-1169.ch019) G. T. Craven, A. V. Popov, and R. Hernandez, "Effective surface coverage of coarse grained soft matter," J. Phys. Chem. B 118, 14092 (2014). (In the Spectroscopy of Nano- and Biomaterials Special Issue, doi: 10.1021/jp505207h) G. Ozer, T. Keyes, S. Quirk and R. Hernandez, "Multiple branched adaptive steered molecular dynamics," J. Chem. Phys. 141, 064101 (2014). (doi: 10.1063/1.4891807) G. T. Craven, T. Bartsch and R. Hernandez, "Communication: Transition state trajectory stability determines barrier crossing rates in chemical reactions induced by time-dependent oscillating fields," J. Chem. Phys. 141, 041106 (2014). (Communication: doi:10.1063/1.4891471) I. S. Ulusoy and R. Hernandez, "Revisiting roaming trajectories in ketene isomerization at higher dimensionality," Theoretical Chemistry Accounts 133, 1528 (2014). (In the Greg Ezra Festschrift issue, doi:10.1007/s00214-014-1528-z) R. Hernandez and A. V. Popov, "Molecular dynamics out of equilibrium: Mechanics and measurables," WIREs Comput. Mol. Sci., 4, 541-561 (2014). (doi:10.1002/wcms.1190) R. Hernandez, "Advancing The Chemical Sciences Through Diversity," C&EN 92:28, 45 (July 14, 2014). G. T. Craven, A. V. Popov, and R. Hernandez, "Structure of a tractable stochastic mimic of soft particles," Soft Matter, 10, 5350-5361 (2014). (doi:10.1039/C4SM00751D) G. T. Craven, T. Bartsch and R. Hernandez, "Persistence of transition state structure in chemical reactions driven by fields oscillating in time," Phys. Rev. E. 89, 040801(R) (2014). (Rapid Communication: doi:10.1103/PhysRevE.89.040801 / PRE Link) R. Hernandez, "Mentoring new faculty---It really works!," C&EN 92:12, 36 (March 24, 2014). M. C. Hagy and R. Hernandez, "Dynamical simulation of electrostatic striped colloidal particles," J. Chem. Phys. 140, 034701 (2014). (doi:10.1063/1.4859855) I. S. Ulusoy, J. F. Stanton and R. Hernandez, "Correction to `Effects of roaming trajectories on the transition state theory rates of a reduced-dimensional model of ketene isomerization'," J. Phys. Chem. A, 117, 10567-10568 (2013). (doi:10.1021/jp408997z) A. V. Popov and R. Hernandez, "The T-iGLE can capture the nonequilibrium dynamics of two dissipated coupled oscillators," Phys. Rev. E, 88, 032145 (2013). (doi:10.1103/PhysRevE.88.032145) I. S. Ulusoy, J. F. Stanton and R. Hernandez, "Effects of roaming trajectories on the transition state theory rates of a reduced-dimensional model of ketene isomerization," J. Phys. Chem. A 117, 7553-7560 (2013). (In the Joel Bowman Festschrift issue.) (doi:10.1021/jp402322h) G. T. Craven, A. V. Popov and R. Hernandez, "Stochastic dynamics of penetrable rods in one dimension: Occupied volume and spatial order," J. Chem. Phys. 138, 244901 (2013). (doi:10.1063/1.4810807) M. C. Hagy and R. Hernandez, "Dynamical simulation of dipolar Janus colloids: Dynamical properties," J. Chem. Phys. 138, 184903 (2013). (doi:10.1063/1.4803864) P. L. García-Müller, R. Hernandez, R. M. Benito and F. Borondo, "Detailed study of the direct numerical observation of the Kramers turnover in the LiNC→LiCN isomerization rate," J. Chem. Phys. 137, 204301 (2012). (doi:10.1063/1.4766257) G. Ozer, S. Quirk and R. Hernandez, "The thermodynamics of decaalanine stretching in water obtained by adaptive steered molecular dynamics simulations," J. Chem. Theory Comput. 8, 4837-4844 (2012). (doi:10.1021/ct300709u)