Publications

 
 
"Helix handedness inversion in arylamide foldamers: elucidation and free energy profile of a hopping mechanism."
 A. M. Abramyan, Z. Liu, V. Pophristic.
Chem Commun., 2015, DOI: 10.1039/C5CC07060K. (Abstract)
 
IMG 2604
 
"Helical arylamide foldamer: structure prediction by molecular dynamics simulations."
Z. Liu, A. M. Abramyan, V. Pophristic.
New J. Chem., 201539, 3229-3240. (Abstract)
 
 
helical
 
"Mechanistic and dynamic insights into ligand encapsulation by helical arylamide foldamers."
A. M. Abramyan, Z. Liu, V. Pophristic.
Phys. Chem. Chem. Phys., 201416, 20406. (Abstract)
2014mechan
 
"An ab-initio study of pyrrole and imidazole arylamides."
A. M. Abramyan, Z. Liu, V. Pophristic.
J. Serb. Chem. Soc., 201378, 1789. (PDF)

2013anabin

 
"Conformational preferences of furan- and thiophene-based arylamides: a combined computational and experimental study."
J. F. Galan, C. N. Tang , S. Chakrabarty, Z. Liu, G. Moyna, V. Pophristic.
Phys. Chem. Chem. Phys., 201315, 11883. (Abstract)
 
pub-2013con
 
"An ab initio molecular orbital study of intramolecular hydrogen bonding in ortho-substrituted arylamides: implications for the parameterization of molecular mechanics force fields."
Z. Liu, A. Teslja, V. Pophristic.
J. Comp. Chem., 201132, 1846. (Abstract)                                                                  
 
 
 
"Intramolecular hydrogen bonding in ortho-substituted arylamide oligomers: a compurational and experimental study of ortho-fluoro and ortho-chloro N-methylbenzamides."
J. F. Galan, J. Brown, J. WIldin, Z. Liu, D. Liu, G. Moyna, V. Pophristic.
J. Phys. Chem. B, 2009113, 12809. (Abstract)
 
  
 
"Hydrogen bonding in ortho-substitued arylamides: the influence of protic solvents."
Z. Liu, R. Remsing, D. Liu, G. Moyna, V. Pophristic.
letter, J. Phys. Chem. B, 2009113, 7041. (Abstract)
 
 
 
 
pub-2009 hydrogen
 
"A computational study of the small Zr(IV) polynuclear species."
N. Rao, M. N. Holerca, V. Pophristic.
J. Chem. Theory Comp.20084, 145. (Abstract)
 
 
 
 
"Computational study of the Zr4+ Tetranuclear Polymer,  [Zr4(OH)8(H2O)16]8+”."
N. Rao, M. N. Holerca, M. L. Klein, V. Pophristic.
J. Phys. Chem2007111, 11395. (Abstract)
 
 
 
 
 
pub-2007 computational
 
"Controlling the shape and flexibility of arylamides: a combined ab initio, ab initio molecular dynamics and classical molecular dynamics study."
V. Pophristic, S. Vemparala, I. Ivanov, Z. Liu, M. L. Klein, W. F. DeGrado.
J. Phys. Chem. B, 2006110, 3517. (Abstract)
 
 pub-2006 controlling
 
"Characterization of non-biological antimicrobial polymers in aqeous solution and at water-lipid interfaces from all atom molecular dynamics."
I. Ivanov, S. Vamparala, V. Pophristic, K. Kuroda, W. F. DeGrado, M. L. Klein
J. Am. Chem. Soc.2006128, 1778. (Abstract)
pub-2006 characterizationn
 
"Ab initio calculations of intra molecular parameters for a class of arylamide polymers."
S. Vamparala, I. Ivanov, V. Pophristic, K. Spiegel, M. L. Klein.,
J. Comp. Chem.200627, 693. (Abstract)
 
 
pub-2006 ab initio
 
"The design of potent nonpeptide-based heparin antidote."
S. Choi, D. J. Clements, V. Pophristic, I. Ivanov, S. Vemparala, J. D. Winkler, W. F. Degrado, M. L. Klein.
Angew. Chem. Int. Ed., 2005, 41, 6685.
 
 
"Interaction of arylamide polymers with heparin and lipid bilayers."
S. Vemparala, V. Pophristic, I. Ivanov, M. L. Klein.
Biophys. J.200588. 235.
 
 
 
"The gauche effect in 1,2-difluoroethane. Hyperconjugation, bend bonds, steric repulsion."
L. Goodman, H. Gu, V. Pophristic.
J. Phys. Chem. A, 2005109, 1223.
 
 
 
 
 
"Modeling of small aluminum chlorohydrate polymers."
V. Pophristic, M. L. Klein, M. N. Holerca.
J. Phys. Chem., 2005108, 113.
 
 
 
 
pub-2004 modeling
 
"Structure and dynamics of Al13O4(OH)24(H2O)12Cl7, Al13Polymer."
V. Pophristic, M. L. Klein, V. S. K. Balagurusamy.
Phys. Chem. Chem. Phys.20046, 919.
 
 
 
 
 pub-2004 struc
 
"Ethane preferred conformation."
L. Goodman, V. Pophristic.
The Encyclopedia of Nanoscience and Nanotechnology, J. A. Schwarz, Ed., Marcel Dekker, New York, 2004
  
"Analysis of the gearing- antigearing torsional fundamental energy gap in dimethyl ether."
V. Pophristic, L. Goodman.
J. Phys. Chem. A2003107, 3538. 
  
"Acetone n-radical cation conformational preference and torsional barrier." 
V. Pophristic, L. Goodman., L. Gorb, J. Leszczynski.
J. Chem. Phys., 2002116, 7049.
   
"Origin of staggered conformational preference in methanol."
V. Pophristic, L. Goodman.
J. Phys. Chem. A2002106, 1642. 
 
 "Does digermane exhibit free rotation? A test for barrier theory."
L. Goodman, V. Pophristic, W. Wang.
Int. J. Quant. Chem. 200290, 657. 
 
 "Exchange repulsion increases internal rotation floppiness."
V. Pophristic, L. Goodman.
J. Chem. Phys., 2001115, 5432. 
 
 "Disilane internal rotation."
V. Pophristic, L. Goodman., C. Wu.
J. Phys. Chem. A, 2001105, 7454. 
 
 "Hyperconjugation not steric repulsion leads to the staggered structure of ethane."
V. Pophristic, L. Goodman.
Nature., 2001411, 565.  
  
"Influence of protonation on the internal rotation dimethyl ether."
V. Pophristic, L. Goodman.
J. Phys. Chem. A, 2000104, 3231. 
 
 "Origin of methyl internal rotation barriers."
L. Goodman, V. Pophristic, F. Weinhold.
Acc. Chem. Res., 199932, 983. 
  
"Flexing analysis of ethane internal rotation energetics."
L. Goodman, H. Gu, V. Pophristic.
J. Chem. Phys., 1999110, 4268. 
  
"Rotational barriers."
L. Goodman, V. Pophristic.
in The Encyclopedia of Computational Chemistry, P. v. R. Schleyer, Ed., volyme 4, p. 2525. Jogn Wiley & Sons. Chichester, 1998 
  
"Role of lone-pairs in internal rotation barriers."
V. Pophristic, L. Goodman, N. Guchhait.
J. Phys. Chem., 1997101, 4290. 
  
"Where does the dimethyl ether internal rotation barrier come from?"
L. Goodman, V. Pophristic.
Chemical Physics Letter, 1996259, 287
 
"Ab initio investigation of the vibronic structure of the B3Σu-, 23Σu → X3Σg- spectral system of the oxygen molecule."
V. Torbica, M. Peric.
J. Serb. Chem. Soc., 199459, 473. 
 
 

 

 

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Catherine Bentzley

Charles McEwen

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Zhijun Li

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