Publications
Intrinsically Disordered Landscapes for Human CD4 Receptor Peptide
– The journal of physical chemistry. B
(2018)
122,
11906
(doi: 10.1021/acs.jpcb.8b08371)
Exploring biomolecular energy landscapes.
– Chemical communications (Cambridge, England)
(2017)
53,
6974
(doi: 10.1039/c7cc02413d)
Structure, Thermodynamics, and Folding Pathways for a Tryptophan Zipper as a Function of Local Rigidification.
– J Chem Theory Comput
(2016)
12,
6109
(doi: 10.1021/acs.jctc.6b00734)
Comment on "Destabilization of the halogen bond in complexes of protonated NCX (X= F, Cl, Br) molecules" [Chem. Phys. Lett. 603 (2014) 37-40]
– Chemical Physics Letters
(2015)
622,
42
(doi: 10.1016/j.cplett.2015.01.017)
Comparative computational study of model halogen-bonded complexes of FKrCl.
– J Phys Chem A
(2014)
119,
2568
(doi: 10.1021/jp5091262)
A comparative study of model halogen-bonded, π-hole-bonded and cationic complexes involving NCX AND H2O (X = F, Cl, Br)
– Molecular Physics
(2014)
113,
16
(doi: 10.1080/00268976.2014.939116)
The effect of atomic ions on model σ-hole bonded complexes of AH3Y (A = C, Si, Ge; Y = F, Cl, Br)
– Physical chemistry chemical physics : PCCP
(2014)
16,
10854
(doi: 10.1039/c4cp01074d)
Destabilization of the halogen bond in complexes of protonated NCX (X=F, Cl, Br) molecules
– Chemical Physics Letters
(2014)
603,
37
(doi: 10.1016/j.cplett.2014.04.035)
Variation of sigma-hole magnitude with M valence electron population in MX(n)Y(4-n) molecules (n = 1-4; M = C, Si, Ge; X, Y = F, Cl, Br).
– Phys Chem Chem Phys
(2014)
16,
669
(doi: 10.1039/c3cp53738b)
Trends In model anionic sigma-hole bonded complexes: X...AH3Y (X = F-, Cl-, Br-; A = C, Si, Ge; Y = F, Cl, Br)
– ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2014)
248,
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