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University of Colorado Denver College of Liberal Arts and Sciences

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Publications

Hai Lin


 
 
 
Church, J.; Pezeshki, S.; Davis, C.; Lin, H.

"Charge Transfer and Polarization of Bound Chloride ions in CLC Transport Proteins: Energy Decomposition and Natural Orbital Analyses."
Journal of Physics Chemical B, Article ASAP (DOI: 10.1021/jp409306x).

 

Wu, X.; Thiel, W.; Pezeshki, S.; Lin, H.

"Specific Reaction Path Hamiltonian for Proton Transfer in Water: Re-parameterized Semi-empirical Methods."
Journal of Chemical Theory and Computation 2013, 9, 2672-2686.

 
Pezeshki, S.; Lin, H.

"Adaptive-Partitioning Redistributed Charge and Dipole Schemes for QM/MM Dynamics Simulations: On-the-fly Relocation of Boundaries that Pass through Covalent Bonds." Journal of Chemical Theory and Computation, 2011, 7, 3625-3634.

 

Smith, M.; Lin, H.
"Charge delocalization upon chloride ion binding in ClC chloride ion channels/transporters." Chemical Physics Letters, 2011, 502, 112-117
 

Ader, L.; Jones, D. N. M.; Lin, H.

Alcohol binding to the odorant binding protein LUSH: Multiple factors affecting binding affinities," Biochemistry, 2010, 49, 6136-6142.

 

Zhang, Y.; Lin, H.

"Flexible-boundary QM/MM calculations: II. Partial charge transfer across the QM/MM boundary that passes through a covalent bond," Theoretical Chemistry Accounts 2010, 216, 315-322.

 

Zhang, Y.; Lin, H.

"Quantum tunneling in testosterone 6β-hydroxylation by cytochrome P450: Reaction dynamics calculations employing multiconfiguration molecular-mechanical potential energy surfaces," Journal of Physical Chemistry A 2009, 113, 11501-11508.

 

Zhang, Y.; Lin, H.

"Flexible-boundary quantum-mechanical/molecular-mechanical calculations: Partial charge transfer between the quantum-mechanical and molecular-mechanical subsystems," Journal of Chemical Theory and Computation 2008, 4, 414-425.

 

Zhang, Y.; Morisetti, P.; Kim, J.; Smith, L., Lin, H.

"Regioselectivity preference of testosterone hydroxylation by cytochrome P450 3A4," Theoretical Chemistry Accounts 2008, 121, 313-319.

 

Zhang, Y.; Lin, H.; Truhlar, D. G.

"Self-consistent polarization of the boundary in the redistributed charge and dipole scheme for combined quantum mechanical and molecular mechanical calculations," Journal of Chemical Theory and Computation 2007, 3, 1378-1398.

 

Lin, H.; Truhlar, D. G.

"QM/MM:What have we learned, where are we, and where do we go from here?" Theoretical Chemistry Accounts 2007, 117, 185-199.

 

Heyden, A.; Lin, H.

"Adaptive partitioning in combined quantum mechanical and molecular mechanical calculations of potential energy functions for multiscale simulations," Journal of Physical Chemistry B 2007, 111, 2231-2241.