Xiangqian Hu

 

PO Box 90349                                                                                                                                                            phone: 1-919-660-1583

Department of Chemistry                                                                                                                                                 fax: 1-919-660-1605

Duke University                                                                                                                                                            email: xqhu@duke.edu  

Durham, NC 27708                                                                                                                                                                   

 

 

EDUCATION

Duke University   (Chemistry)                                                            Advisor:    Weitao Yang

                                                                                                                                 David Beratan

- Research Scientist                                                                                                2010 -  present

- Research Associate                                                                                              2004 - 2010

Peking University (Chemistry)                                                           Advisor:    Lemin Li

- Ph.D., Physical Chemistry                                                                                      1999 - 2004

Nankai University (Chemistry)                                                                                       

- B.S., Chemistry                                                                                                      1995 - 1999

 

 

RESEARCH INTERESTS

Methodology developments for inverse molecular design in drugs and materials

Reaction mechanisms of enzymatic and heterogeneous catalysis

Linear scaling algorithms for macromolecules

Functional developments in density functional theory

Quantum mechanical descriptors in quantitative structure-activity relationship

Multi-scale simulation algorithms such as quantum mechanics with molecular mechanics (QM/MM)

 

RESEARCH EXPERIENCE

Duke University, Department of Chemistry, Durham, NC                                            2004-

Research Associate/Scientist                    

Currently developing a versatile, integrated QM/MM simulation package to study catalytic mechanisms in enzymes and in solution

Developed a new model to understand and to predict the nonlinear optical properties from linear absorption spectra for optical materials.

Developed a Gradient-Directed Monte Carlo (GDMC) approach to design protein sequences and to fold proteins.

Designed a novel approach (Linear Combination of Atomic Potentials, or LCAP) and applied to inverse design of new molecules for nonlinear optical properties.

Developed a general protocol to design new inhibitors for HIV-1 integrase using GDMC-LCAP.

 

 

Peking University, Department of Chemistry, Beijing, China                                     1999-2004

 Graduate Research Assistant (Ph.D.)                                                               

Developed a density functional computational program, DF-LS (Beijing Density Functional Program for Large Systems), and parallelized the program with MPI.

Developed a new divide and conquer density functional approach.

Proposed a new scheme to perform mixed relativistic/non-relativistic calculations on large molecular systems.

   

 

PUBLICATIONS                                                                                                                      

1.     Pan Wu, Xiangqian Hu*, and Weitao Yang (2011) λ-Metadynamics Approach To Compute Absolute Solvation Free Energy, J. Phys. Chem. Lett., 2, 2099-2103. (*Corresponding author)

2.     Xiao Zheng, Aron J. Cohen, Paula Mori-Sánchez, Xiangqian Hu, and Weitao Yang (2011) Improving Band Gap Prediction in Density Functional Theory from Molecules to Solids, Phys. Rev. Lett., 107, 026403-026406.

3.     Daniel H. Ess, Erin R. Johnson, Xiangqian Hu, and Weitao Yang (2011) Singlet−Triplet Energy Gaps for Diradicals from Fractional-Spin Density-Functional Theory, J. Phys. Chem. A, 115, 76-83.

4.     Xiangqian Hu, Hao Hu, Jeffrey A. Melvin, Kathleen W. Clancy, Dewey G. McCafferty, and Weitao Yang (2010) Autocatalytic Intramolecular Isopeptide Bond Formation in Gram-Positive Bacterial Pili: A QM/MM Simulation, J. Am. Chem. Soc., 133, 478.

5.     Zuofeng Chen, Javier Concepcion, Xiangqian Hu, Weitao Yang, Paul Hoertz, and Thomas Meyer (2010) Concerted O atom-proton transfer in the O---O bond forming step of water oxidation, Proc. Natl. Acad. Sci. 107, 7225-7229.

6.     Xiangqian Hu* and Weitao Yang (2010) Accelerating self-consistent field convergence with the augmented Roothaan-Hall energy function, J. Chem. Phys. 132,  054109. (*Corresponding author)

7.     Xiangqian Hu, Hao Hu, David N. Beratan, and Weitao Yang (2010) A gradient-directed Monte Carlo approach for protein design, J. Comput. Chem. 31, 2164-2168.

8.     Xiangqian Hu, Dequan Xiao, David N. Beratan, and Weitao Yang (2010) Predicting the Frequency Dispersion of Electronic Hyperpolarizabilities on the Basis of Absorption Data and Thomas−Kuhn Sum Rules, J. Phys. Chem. C 114, 2349.

9.     Xiangqian Hu, David N. Beratan, and Weitao Yang (2009) Emergent strategies for inverse molecular design, Sci. China. Ser. B-Chem. 52, 1769.

10.  Xiangqian Hu, David N. Beratan, and Weitao Yang (2009) Gradient-directed Monte Carlo global optimization in a discrete space: approach to protein sequence design and folding, J. Chem. Phys. 131, 154117

11.  Xiancheng Zeng, Hao Hu, Xiangqian Hu, and Weitao Yang (2009) Calculating solution redox free energies with ab initio quantum mechanical/molecular mechanical minimum free energy path method, J. Chem. Phys. 130, 164111

12.  Amanda C. Kasper, Eui Jung Moon, Xiangqian Hu, Yongho Park, Ceshea M. Wooten, Hyoungsu Kim, Weitao Yang, Mark W. Dewhirst, Jiyong Hong (2009) Analysis of HIF-1 inhibition by manassantin A and analogues with modified tetrahydrofuran configurations, Bioorg. Med. Chem. Lett. 19, 3783-3786

13.  Xiangqian Hu, David N. Beratan, and Weitao Yang (2008)  A gradient-directed Monte Carlo approach to molecular design, J. Chem. Phys. 129, 064102.

14.  Hyunjoo Lee, Kwan Woo Kim, Janghyun Park, Hyoungsu Kim, Kim, Sanghee Kim, Deukjoon Kim, Xiangqian Hu, Weitao Yang, and Jiyong Hong (2008) A general strategy for construction of both 2,6-cis- and 2,6-trans-disubstituted tetrahydropyrans: Substrate-controlled asymmetric total synthesis of (+)-scanlonenyne, Angew. Chem. Int. Edit., 47 (22), 4200-4203

15.  Xiancheng Zeng, Hao Hu, Xiangqian Hu, Aron J. Cohen, and Weitao Yang (2007) Ab initio quantum mechanical/molecular mechanical simulation of electron transfer process: Fractional electron approach, J. Chem. Phys. 128, 124510

16.  Shahar Keinan, Xiangqian Hu, David N. Beratan, and Weitao Yang (2007) Designing molecules with optimal properties using the linear combination of atomic potentials approach in an AM1 semiempirical framework, J. Phys. Chem. A. 111:176-181

17.  Mingliang Wang, Xiangqian Hu, David N. Beratan, and Weitao Yang (2006) Designing molecules by optimizing potentials, J. Am. Chem. Soc. 128(10): 3228-3232

18.  Xiangqian Hu, Fan Wang, and Lemin Li (2005) An approach to study the relativistic effects of large systems with some parts containing heavy elements, Chem. Phys. 311 (1-2): 57-62

19.  Xiangqian Hu, Fan Wang, and Lemin Li (2004) A density functional computational method based on division of large systems, Acta Chimica Sinica, 62(6)

20.  Xiangqian Hu, and Lemin Li (2004) The density functional computations based on division of large systems containing heavy elements, Science in China, 47 (6): 453-465

21.  Gongyi Hong, Xiangqian Hu, Fan Wang, and Lemin Li (2003) An approach to reduce the computational effort in accurate DFT calculations, Chem. Phys., 290:163

PRESENTATIONS & POSTERS

l   Inverse Design for Nonlinear Optical Materials by the Linear Combination of Atomic Potentials (LCAP) Method, 2006 FIP annual meeting, Duke University.

l   Molecular Design Using a Linear Combination of Atomic Potentials Method, 2008 KU CMLD meeting, The University of Kansas, Lawrence, KS, 66045.

l   Mechanistic Simulation of the Autocatalytic Isopeptide Bond Formation in Pili with QM/MM Minimum Free Energy Path Method, 2009, invited to the IMA Chemical Dynamics: Challenges and Approaches

l   A Gradient-Directed Approach to Molecular Design, 2009, Annual Meeting of Southeastern Theoretical Chemistry Association, Duke University.

l   A Gradient-Directed Approach to Molecular Design, Aug. 2009, ACS National Meeting, Washington, DC

l   Accelerating self-consistent field convergence with the augmented Roothaan-Hall energy function, Aug. 2010, ACS National Meeting, Boston, MA

l   Predicting Frequency-Dependent  Hyperpolarizabilities From Linear Absorption Spectra, Aug. 2010, ACS National Meeting, Boston, MA

l   Density Fragment Interaction Approach for Condensed Phase Applications, March 2011, ACS National Meeting, Anaheim, CA

l   Catalytic Mechanism for Single-Site Water Oxidation Process:  A Theoretical Study, March 2011, ACS National Meeting, Anaheim, CA