QM/MM: what have we learned, where are we, and where do we go from here? H Lin, DG Truhlar
Theoretical Chemistry Accounts 117 (2), 185-199, 2007
1486 2007 The elusive oxidant species of cytochrome P450 enzymes: characterization by combined quantum mechanical/molecular mechanical (QM/MM) calculations JC Schöneboom, H Lin, N Reuter, W Thiel, S Cohen, F Ogliaro, S Shaik
Journal of the American Chemical Society 124 (27), 8142-8151, 2002
336 2002 Quantum Mechanical/Molecular Mechanical Investigation of the Mechanism of C−H Hydroxylation of Camphor by Cytochrome P450c am : Theory Supports a Two … JC Schöneboom, S Cohen, H Lin, S Shaik, W Thiel
Journal of the American Chemical Society 126 (12), 4017-4034, 2004
302 2004 Adaptive partitioning in combined quantum mechanical and molecular mechanical calculations of potential energy functions for multiscale simulations A Heyden, H Lin, DG Truhlar
The Journal of Physical Chemistry B 111 (9), 2231-2241, 2007
210 2007 Identifying Molecular Orientation of Individual C 60 on a Si (111)−(7× 7) Surface JG Hou, J Yang, H Wang, Q Li, C Zeng, H Lin, W Bing, DM Chen, Q Zhu
Physical review letters 83 (15), 3001, 1999
183 1999 Redistributed charge and dipole schemes for combined quantum mechanical and molecular mechanical calculations H Lin, DG Truhlar
The Journal of Physical Chemistry A 109 (17), 3991-4004, 2005
181 2005 Green fluorescent proteins: Empirical force field for the neutral and deprotonated forms of the chromophore. Molecular dynamics simulations of the wild type and S65T mutant N Reuter, H Lin, W Thiel
The Journal of Physical Chemistry B 106 (24), 6310-6321, 2002
130 2002 Adaptive quantum/molecular mechanics: what have we learned, where are we, and where do we go from here? AW Duster, CH Wang, CM Garza, DE Miller, H Lin
Wiley Interdisciplinary Reviews: Computational Molecular Science 7 (5), e1310, 2017
84 2017 Potential-energy surface for the electronic ground state of NH3 up to 20000cm− 1 above equilibrium SN Yurchenko, J Zheng, H Lin, P Jensen, W Thiel
The Journal of chemical physics 123 (13), 2005
84 2005 Self-consistent polarization of the boundary in the redistributed charge and dipole scheme for combined quantum-mechanical and molecular-mechanical calculations Y Zhang, H Lin, DG Truhlar
Journal of chemical theory and computation 3 (4), 1378-1398, 2007
82 2007 Vibrational energies for ab initio potential energy surfaces H Lin, W Thiel, SN Yurchenko, M Carvajal, P Jensen
The Journal of chemical physics 117 (24), 11265-11276, 2002
79 2002 High-resolution study of strongly interacting vibrational bands of HDO in the region 7600–8100 cm− 1 SM Hu, ON Ulenikov, GA Onopenko, ES Bekhtereva, SG He, XH Wang, ...
Journal of Molecular Spectroscopy 203 (2), 228-234, 2000
78 2000 High-resolution study of the (v1+ 12v2+ v3= 3) polyad of strongly interacting vibrational bands of D2O ON Ulenikov, SG He, GA Onopenko, ES Bekhtereva, XH Wang, SM Hu, ...
Journal of Molecular Spectroscopy 204 (2), 216-225, 2000
76 2000 Rotation–vibration motion of pyramidal XY3 molecules described in the Eckart frame: Theory and application to NH3 SN Yurchenko∥, M Carvajal, P Jensen*, H Lin⊥, J Zheng, W Thiel*
Molecular Physics 103 (2-3), 359-378, 2005
73 2005 High-resolution Fourier transform spectrum of the D2O molecule in the region of the second triad of interacting vibrational states S He, ON Ulenikov, GA Onopenko, ES Bekhtereva, X Wang, S Hu, H Lin, ...
Journal of Molecular Spectroscopy 200 (1), 34-39, 2000
73 2000 High-resolution study of the first hexad of D2O X Wang, ON Ulenikov, GA Onopenko, ES Bekhtereva, S He, S Hu, H Lin, ...
Journal of Molecular Spectroscopy 200 (1), 25-33, 2000
72 2000 Recent developments in QM/MM methods towards open-boundary multi-scale simulations S Pezeshki, H Lin
Molecular Simulation 41 (1-3), 168-189, 2015
71 2015 High-resolution Fourier-transform intracavity laser absorption spectroscopy of D2O in the region of the 4ν1+ ν3 band SM Hu, ON Ulenikov, ES Bekhtereva, GA Onopenko, SG He, H Lin, ...
Journal of Molecular Spectroscopy 212 (1), 89-95, 2002
65 2002 High resolution vibration-rotation spectrum of the D2 O molecule in the region near the 2ν1 + ν2 + ν3 absorption band JJ Zheng, ON Ulenikov, GA Onopenko, ES Bekhtereva, SG He, XH Wang, ...
Molecular Physics 99 (11), 931-937, 2001
63 2001 Adaptive-partitioning QM/MM for molecular dynamics simulations: 4. Proton hopping in bulk water S Pezeshki, H Lin
Journal of chemical theory and computation 11 (6), 2398-2411, 2015
61 2015 
Donald TruhlarUniversity of MinnesotaEmail được xác minh tại umn.edu
