Predicting the Limit of Intramolecular Hydrogen Bonding with Classical Molecular Dynamics

Classical Molecular Dynamics ◽

Predicting the Limit of Intramolecular Hydrogen Bonding with Classical Molecular Dynamics

Angewandte Chemie International Edition ◽

10.1002/anie.201810922 ◽

2019 ◽

Vol 58 (12) ◽

pp. 3759-3763 ◽

Cited By ~ 7

Author(s):

Francesco Colizzi ◽

Adam Hospital ◽

Sanja Zivanovic ◽

Modesto Orozco

Keyword(s):

Molecular Dynamics ◽

Hydrogen Bonding ◽

Classical Molecular Dynamics ◽

Combined use of molecular dynamics simulations and NMR to explore peptide bond isomerization and multiple intramolecular hydrogen-bonding possibilities in a cyclic pentapeptide,cyclo (Gly-Pro-D-Phe-Gly-Val)

Biopolymers ◽

10.1002/bip.360321214 ◽

1992 ◽

Vol 32 (12) ◽

pp. 1727-1739 ◽

Cited By ~ 10

Author(s):

Zhi-Ping Liu ◽

Lila M. Gierasch

Keyword(s):

Molecular Dynamics ◽

Hydrogen Bonding ◽

Molecular Dynamics Simulations ◽

Peptide Bond ◽

Combined Use ◽

Dynamics Simulations ◽

Solvent-Modulated Influence of Intramolecular Hydrogen-Bonding on the Conformational Properties of the Hydroxymethyl Group in Glucose and Galactose: A Molecular Dynamics Simulation Study

Helvetica Chimica Acta ◽

10.1002/hlca.201600158 ◽

2016 ◽

Vol 100 (1) ◽

pp. e1600158 ◽

Cited By ~ 5

Author(s):

Alice Lonardi ◽

Pavel Oborský ◽

Philippe H. Hünenberger

Keyword(s):

Molecular Dynamics ◽

Hydrogen Bonding ◽

Molecular Dynamics Simulation ◽

Simulation Study ◽

Dynamics Simulation ◽

Hydroxymethyl Group ◽

Conformational Properties ◽

Intramolecular hydrogen-bonding in aqueous carbohydrates as a cause or consequence of conformational preferences: a molecular dynamics study of cellobiose stereoisomers

European Biophysics Journal ◽

10.1007/s00249-013-0901-5 ◽

2013 ◽

Vol 42 (7) ◽

pp. 521-537 ◽

Cited By ~ 32

Author(s):

Dongqi Wang ◽

Maria Lovísa Ámundadóttir ◽

Wilfred F. van Gunsteren ◽

Philippe H. Hünenberger

Keyword(s):

Molecular Dynamics ◽

Hydrogen Bonding ◽

Conformational Preferences ◽

Intramolecular hydrogen bonding in articaine can be related to superior bone tissue penetration: A molecular dynamics study

Biophysical Chemistry ◽

10.1016/j.bpc.2010.12.002 ◽

2011 ◽

Vol 154 (1) ◽

pp. 18-25 ◽

Cited By ~ 25

Author(s):

Åge Aleksander Skjevik ◽

Bengt Erik Haug ◽

Henning Lygre ◽

Knut Teigen

Keyword(s):

Molecular Dynamics ◽

Hydrogen Bonding ◽

Bone Tissue ◽

Tissue Penetration ◽

Molecular dynamics simulations of a guaiacyl ?-O-4 lignin model compound: Examination of intramolecular hydrogen bonding and conformational flexibility

Biopolymers ◽

10.1002/bip.10587 ◽

2004 ◽

Vol 73 (3) ◽

pp. 301-315 ◽

Cited By ~ 18

Author(s):

St�phane Besombes ◽

Karim Mazeau

Keyword(s):

Molecular Dynamics ◽

Hydrogen Bonding ◽

Molecular Dynamics Simulations ◽

Model Compound ◽

Conformational Flexibility ◽

Lignin Model Compound ◽

Lignin Model ◽

Dynamics Simulations ◽

Theoretical study of intramolecular hydrogen bonding and molecular geometry of 2-trifluoromethylphenol

Journal of Computational Chemistry ◽

10.1002/jcc.2 ◽

1996 ◽

Vol 17 (16) ◽

pp. 1804-1819 ◽

Cited By ~ 8

Author(s):

Attila Kov�cs ◽

Istv�n Kolossv�ry ◽

G�bor I. Csonka ◽

Istv�n Hargittai

Keyword(s):

Hydrogen Bonding ◽

Theoretical Study ◽

Molecular Geometry ◽

Faculty Opinions recommendation of Intramolecular hydrogen bonding in medicinal chemistry.

Faculty Opinions – Post-Publication Peer Review of the Biomedical Literature ◽

10.3410/f.3682956.3406054 ◽

2010 ◽

Author(s):

Manoj Desai ◽

James Taylor

Keyword(s):

Hydrogen Bonding ◽

Medicinal Chemistry ◽

All valence electrons LCAO-MO-SCF studies of hydrogen bonding. CNDO/2 and INDO calculations of the intramolecular hydrogen bonding in 5-substituted furfuryl alcohols

Collection of Czechoslovak Chemical Communications ◽

10.1135/cccc19743613 ◽

1974 ◽

Vol 39 (12) ◽

pp. 3613-3619 ◽

Cited By ~ 4

Author(s):

Ahmed A. Hasanein ◽

Š. Kováč

Keyword(s):

Hydrogen Bonding ◽

Valence Electrons ◽

Indo Calculations ◽

Intramolecular Hydrogen ◽

Lcao Mo

Intramolecular Hydrogen Bonding Facilitates Electrocatalytic Reduction of Nitrite in Aqueous Solutions

Inorganic Chemistry ◽

10.1021/acs.inorgchem.9b01274 ◽

2019 ◽

Vol 58 (14) ◽

pp. 9443-9451 ◽

Cited By ~ 3

Author(s):

Song Xu ◽

Hyuk-Yong Kwon ◽

Daniel C. Ashley ◽

Chun-Hsing Chen ◽

Elena Jakubikova ◽

...

Keyword(s):

Hydrogen Bonding ◽

Aqueous Solutions ◽

Electrocatalytic Reduction ◽