143 related articles for article (PubMed ID: 23936906)
1. When a proton attacks cellobiose in the gas phase: ab initio molecular dynamics simulations.
Pincu M; Brauer B; Gerber RB
Phys Chem Chem Phys; 2013 Oct; 15(37):15382-91. PubMed ID: 23936906
[TBL] [Abstract][Full Text] [Related]
2. Migration and chemical reaction of H+ in protonated β-galactose.
Jin L; Gerber RB
Phys Chem Chem Phys; 2012 Oct; 14(39):13522-6. PubMed ID: 22968260
[TBL] [Abstract][Full Text] [Related]
3. Local site selectivity and conformational structures in the glycosidic bond scission of cellobiose.
Liang X; Montoya A; Haynes BS
J Phys Chem B; 2011 Sep; 115(36):10682-91. PubMed ID: 21800820
[TBL] [Abstract][Full Text] [Related]
4. Computational studies of protonated β-D-galactose and its hydrated complex: structures, interactions, proton transfer dynamics, and spectroscopy.
Xie HB; Jin L; Rudić S; Simons JP; Gerber RB
J Phys Chem B; 2012 Apr; 116(16):4851-9. PubMed ID: 22489826
[TBL] [Abstract][Full Text] [Related]
5. Interaction and reaction of the hydroxyl ion with β-D-galactose and its hydrated complex: an ab initio molecular dynamics study.
Xie HB; Gerber RB
Phys Chem Chem Phys; 2012 Sep; 14(35):12086-9. PubMed ID: 22864300
[TBL] [Abstract][Full Text] [Related]
6. Structure and dynamics of the hydration shells of the Zn(2+) ion from ab initio molecular dynamics and combined ab initio and classical molecular dynamics simulations.
Cauët E; Bogatko S; Weare JH; Fulton JL; Schenter GK; Bylaska EJ
J Chem Phys; 2010 May; 132(19):194502. PubMed ID: 20499974
[TBL] [Abstract][Full Text] [Related]
7. Car-Parrinello molecular dynamics study of the intramolecular vibrational mode-sensitive double proton-transfer mechanisms in porphycene.
Walewski Ł; Waluk J; Lesyng B
J Phys Chem A; 2010 Feb; 114(6):2313-8. PubMed ID: 20099852
[TBL] [Abstract][Full Text] [Related]
8. Isotopic hydration of cellobiose: vibrational spectroscopy and dynamical simulations.
Pincu M; Cocinero EJ; Mayorkas N; Brauer B; Davis BG; Gerber RB; Simons JP
J Phys Chem A; 2011 Sep; 115(34):9498-509. PubMed ID: 21631124
[TBL] [Abstract][Full Text] [Related]
9. Proton transport in triflic acid pentahydrate studied via ab initio path integral molecular dynamics.
Hayes RL; Paddison SJ; Tuckerman ME
J Phys Chem A; 2011 Jun; 115(23):6112-24. PubMed ID: 21434672
[TBL] [Abstract][Full Text] [Related]
10. Ab initio molecular dynamics simulations investigating proton transfer in perfluorosulfonic acid functionalized carbon nanotubes.
Habenicht BF; Paddison SJ; Tuckerman ME
Phys Chem Chem Phys; 2010 Aug; 12(31):8728-32. PubMed ID: 20556301
[TBL] [Abstract][Full Text] [Related]
11. Proton transfer reactions and dynamics in protonated water clusters.
Lao-Ngam C; Asawakun P; Wannarat S; Sagarik K
Phys Chem Chem Phys; 2011 Mar; 13(10):4562-75. PubMed ID: 21283848
[TBL] [Abstract][Full Text] [Related]
12. Dissociation of carbonic acid: gas phase energetics and mechanism from ab initio metadynamics simulations.
Kumar PP; Kalinichev AG; Kirkpatrick RJ
J Chem Phys; 2007 May; 126(20):204315. PubMed ID: 17552770
[TBL] [Abstract][Full Text] [Related]
13. The curious case of the hydrated proton.
Knight C; Voth GA
Acc Chem Res; 2012 Jan; 45(1):101-9. PubMed ID: 21859071
[TBL] [Abstract][Full Text] [Related]
14. Ab initio molecular dynamics simulation of proton hopping in a model polymer membrane.
Devanathan R; Idupulapati N; Baer MD; Mundy CJ; Dupuis M
J Phys Chem B; 2013 Dec; 117(51):16522-9. PubMed ID: 24320080
[TBL] [Abstract][Full Text] [Related]
15. Quantum Fragment Based ab Initio Molecular Dynamics for Proteins.
Liu J; Zhu T; Wang X; He X; Zhang JZ
J Chem Theory Comput; 2015 Dec; 11(12):5897-905. PubMed ID: 26642993
[TBL] [Abstract][Full Text] [Related]
16. A polarizable reactive force field for water to enable molecular dynamics simulations of proton transport.
Asthana A; Wheeler DR
J Chem Phys; 2013 May; 138(17):174502. PubMed ID: 23656139
[TBL] [Abstract][Full Text] [Related]
17. Mechanistic insights into the dissociation and decomposition of carbonic acid in water via the hydroxide route: an ab initio metadynamics study.
Galib M; Hanna G
J Phys Chem B; 2011 Dec; 115(50):15024-35. PubMed ID: 22053746
[TBL] [Abstract][Full Text] [Related]
18. Photodynamics of free and solvated tyrosine.
Tomasello G; Wohlgemuth M; Petersen J; Mitrić R
J Phys Chem B; 2012 Aug; 116(30):8762-70. PubMed ID: 22726221
[TBL] [Abstract][Full Text] [Related]
19. Investigation of polarization effects in the gramicidin A channel from ab initio molecular dynamics simulations.
Timko J; Kuyucak S
J Chem Phys; 2012 Nov; 137(20):205106. PubMed ID: 23206041
[TBL] [Abstract][Full Text] [Related]
20. Mechanisms of proton transfer in Nafion: elementary reactions at the sulfonic acid groups.
Sagarik K; Phonyiem M; Lao-ngam C; Chaiwongwattana S
Phys Chem Chem Phys; 2008 Apr; 10(15):2098-112. PubMed ID: 18688364
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
