Accelerating self-consistent field convergence with the augmented Roothaan–Hall energy function

por Hu, Xiangqian, Yang, Weitao
Publicado 2010

λ-Meta Dynamics Approach To Compute Absolute Solvation Free Energy

por Wu, Pan, Hu, Xiangqian, Yang, Weitao
Publicado 2011

Fragment-based Quantum Mechanical/Molecular Mechanical Simulations of Thermodynamic and Kinetic Process of the Ru(2+)–Ru(3+) Self-Exchange Electron Transfer

por Zeng, Xiancheng, Hu, Xiangqian, Yang, Weitao
Publicado 2012

A gradient-directed Monte Carlo method for global optimization in a discrete space: Application to protein sequence design and folding

por Hu, Xiangqian, Beratan, David N., Yang, Weitao
Publicado 2009

Calculating solution redox free energies with ab initio quantum mechanical∕molecular mechanical minimum free energy path method

por Zeng, Xiancheng, Hu, Hao, Hu, Xiangqian, Yang, Weitao
Publicado 2009

Exploring Biological Electron Transfer Pathway Dynamics with the Pathways Plugin for VMD

por Balabin, Ilya A., Hu, Xiangqian, Beratan, David N.
Publicado 2012

Noncovalent Interaction Analysis in Fluctuating Environments

por Wu, Pan, Chaudret, Robin, Hu, Xiangqian, Yang, Weitao
Publicado 2013

Liquid Water Simulations with Density Fragment Interaction Approach

por Hu, Xiangqian, Jin, Yingdi, Zeng, Xiancheng, Hu, Hao, Yang, Weitao
Publicado 2012

Accurate Quantum Mechanical/Molecular Mechanical Calculations of Reduction Potentials in Azurin Variants

por Shen, Lin, Zeng, Xiancheng, Hu, Hao, Hu, Xiangqian, Yang, Weitao
Publicado en J Chem Theory Comput (2018)

Ab Initio QM/MM Simulation of Electron Transfer Process: Fractional Electron Approach

por Zeng, Xiancheng, Hu, Hao, Hu, Xiangqian, Cohen, Aron J., Yang, Weitao
Publicado 2008

Catalytic Mechanism of 4-Oxalocrotonate Tautomerase: Significances of Protein-Protein Interactions on Proton Transfer Pathways

por Wu, Pan, Cisneros, G. Andrés, Hu, Hao, Chaudret, Robin, Hu, Xiangqian, Yang, Weitao
Publicado 2012

Concerted O atom–proton transfer in the O—O bond forming step in water oxidation

por Chen, Zuofeng, Concepcion, Javier J., Hu, Xiangqian, Yang, Weitao, Hoertz, Paul G., Meyer, Thomas J.
Publicado 2010

Autocatalytic Intramolecular Isopeptide Bond Formation in Gram-Positive Bacterial Pili: A QM/MM Simulation

por Hu, Xiangqian, Hu, Hao, Melvin, Jeffrey A., Clancy, Kathleen W., McCafferty, Dewey G., Yang, Weitao
Publicado 2010

Theoretical study of catalytic mechanism for single-site water oxidation process

por Lin, Xiangsong, Hu, Xiangqian, Concepcion, Javier J., Chen, Zuofeng, Liu, Shubin, Meyer, Thomas J., Yang, Weitao
Publicado 2012

Distance-Independent Charge Recombination Kinetics in Cytochrome c - Cytochrome c Peroxidase Complexes: Compensating Changes in the Electronic Coupling and Reorganization Energies

por Jiang, Nan, Kuznetsov, Aleksey, Nocek, Judith M., Hoffman, Brian M., Crane, Brian R., Hu, Xiangqian, Beratan, David N.
Publicado 2013

Large Hyperpolarizabilities at Telecommunication-Relevant Wavelengths in Donor–Acceptor–Donor Nonlinear Optical Chromophores

por Nayak, Animesh, Park, Jaehong, De Mey, Kurt, Hu, Xiangqian, Duncan, Timothy V., Beratan, David N., Clays, Koen, Therien, Michael J.
Publicado en ACS Cent Sci (2016)

Analysis of HIF-1 inhibition by manassantin A and analogues with modified tetrahydrofuran configurations

por Kasper, Amanda C., Moon, Eui Jung, Hu, Xiangqian, Park, Yongho, Wooten, Ceshea M., Kim, Hyoungsu, Yang, Weitao, Dewhirst, Mark W., Hong, Jiyong
Publicado 2009