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- Currently displaying 141 - 160 of 164 publications
Stability of Complex Biomolecular Structures: van der Waals, Hydrogen Bond Cooperativity, and Nuclear Quantum Effects
The Journal of Physical Chemistry Letters
(2015)
6
4233
(doi: 10.1021/acs.jpclett.5b01899)
Exploring the conformational preferences of 20-residue peptides in isolation: Ac-Ala19-Lys + H(+)vs. Ac-Lys-Ala19 + H(+) and the current reach of DFT.
Phys Chem Chem Phys
(2015)
17
7373
(doi: 10.1039/c4cp05541a)
Native like helices in a specially designed β peptide in the gas phase.
Phys Chem Chem Phys
(2015)
17
5376
(doi: 10.1039/c4cp05216a)
Communication: On the consistency of approximate quantum dynamics simulation methods for vibrational spectra in the condensed phase
The Journal of Chemical Physics
(2014)
141
181101
(doi: 10.1063/1.4901214)
On the Consistency of Approximate Quantum Dynamics Simulation Methods for Vibrational Spectra in the Condensed Phase
(2014)
How to remove the spurious resonances from ring polymer molecular dynamics
The Journal of chemical physics
(2014)
140
234116
(doi: 10.1063/1.4883861)
How to remove the spurious resonances from ring polymer molecular dynamics
(2014)
Role of Methyl-Induced Polarization in Ion Binding
Biophysical Journal
(2014)
106
540a
(doi: 10.1016/j.bpj.2013.11.3011)
Is there a Beta-Peptide Equivalent of the Alpha-Helix?
Biophysical Journal
(2014)
106
654a
(doi: 10.1016/j.bpj.2013.11.3621)
Validation Challenge of Density-Functional Theory for Peptides—Example of Ac-Phe-Ala5-LysH+
The journal of physical chemistry. A
(2014)
118
7349
(doi: 10.1021/jp412055r)
Role of methyl-induced polarization in ion binding.
Proceedings of the National Academy of Sciences of the United States of America
(2013)
110
12978
(doi: 10.1073/pnas.1302757110)
Isomer-selective detection of hydrogen-bond vibrations in the protonated water hexamer.
Journal of the American Chemical Society
(2013)
135
8266
(doi: 10.1021/ja401359t)
Impact of vibrational entropy on the stability of unsolvated peptide helices with increasing length.
The journal of physical chemistry. B
(2013)
117
5574
(doi: 10.1021/jp402087e)
How a Simple Sequence Change Induces Antipodal Folding Characteristics: Ac-Ala19-Lys + H+ Vs. Ac-Lys-Ala19 + H+
Biophysical Journal
(2013)
104
55A
(doi: 10.1016/j.bpj.2012.11.343)
Benchmarking the Water-Peptide Interaction
Biophysical Journal
(2013)
104
68a
(doi: 10.1016/j.bpj.2012.11.414)
Water Adsorption at Two Unsolvated Peptides with a Protonated Lysine Residue: From Self-Solvation to Solvation
The Journal of Physical Chemistry B
(2012)
116
14788
(doi: 10.1021/jp3098268)
Impact of vibrational entropy on the stability of unsolvated peptide helices with increasing length
(2012)
Dispersion Interactions with Density-Functional Theory: Benchmarking Semiempirical and Interatomic Pairwise Corrected Density Functionals
J Chem Theory Comput
(2011)
7
3944
(doi: 10.1021/ct2005616)
Unraveling the Stability of Polypeptide Helices: Critical Role of van derWaals Interactions
Physical Review Letters
(2011)
106
118102
Secondary Structure of Ac-Alan-LysH+ Polyalanine Peptides (n=5, 10, 15) in Vacuo: Helical or Not?
The Journal of Physical Chemistry Letters
(2010)
1
3465
(doi: 10.1021/jz101394u)
