Clathrate formation and dissociation in vapor/water/ice/hydrate systems in SBA-15, sol–gel and CPG porous media, as probed by NMR relaxation, novel protocol NMR cryoporometry, neutron scattering and ab initio quantum–mechanical molecular dynamics simulation

Sol Gel ◽

Nmr Relaxation ◽

Dynamics Simulation ◽

Quantum Mechanical ◽

Clathrate Formation ◽

Water Ice ◽

Nmr Cryoporometry

Molecular dynamics simulation studies of the conformation and lateral mobility of a charged adsorbate biomolecule: Implications for estimating the critical value of the radius of a pore in porous media

Journal of Colloid and Interface Science ◽

10.1016/j.jcis.2005.04.076 ◽

2005 ◽

Vol 290 (2) ◽

pp. 373-382 ◽

Cited By ~ 13

Author(s):

X. Zhang ◽

J.-C. Wang ◽

K.M. Lacki ◽

A.I. Liapis

Keyword(s):

Molecular Dynamics ◽

Porous Media ◽

Critical Value ◽

Dynamics Simulation ◽

Simulation Studies ◽

Lateral Mobility

Ab Initio Quantum Mechanical/Molecular Mechanical Molecular Dynamics Simulation of Enzyme Catalysis: The Case of Histone Lysine Methyltransferase SET7/9

10.1021/jp067147i ◽

2007 ◽

Vol 111 (14) ◽

pp. 3758-3764 ◽

Cited By ~ 56

Author(s):

Shenglong Wang ◽

Po Hu ◽

Yingkai Zhang

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Enzyme Catalysis ◽

Dynamics Simulation ◽

Quantum Mechanical ◽

Histone Lysine ◽

Histone Lysine Methyltransferase ◽

Lysine Methyltransferase

Quantum mechanical/molecular mechanical trajectory surface hopping molecular dynamics simulation by spin-flip time-dependent density functional theory

The Journal of Chemical Physics ◽

10.1063/1.5132879 ◽

2020 ◽

Vol 152 (2) ◽

pp. 024119 ◽

Cited By ~ 1

Author(s):

Noriyuki Minezawa ◽

Takahito Nakajima

Keyword(s):

Molecular Dynamics ◽

Density Functional Theory ◽

Density Functional ◽

Time Dependent ◽

Dynamics Simulation ◽

Quantum Mechanical ◽

Functional Theory ◽

Surface Hopping ◽

Dependent Density

A comparison of15N NMR relaxation measurements with a molecular dynamics simulation: Backbone dynamics of the glucocorticoid receptor DNA-binding domain

Proteins Structure Function and Bioinformatics ◽

10.1002/prot.340170406 ◽

1993 ◽

Vol 17 (4) ◽

pp. 375-390 ◽

Cited By ~ 40

Author(s):

Mats A. L. Eriksson ◽

Helena Berglund ◽

Torleif Härd ◽

Lennart Nilsson

Keyword(s):

Molecular Dynamics ◽

Dna Binding ◽

Glucocorticoid Receptor ◽

Nmr Relaxation ◽

Binding Domain ◽

Dynamics Simulation ◽

Backbone Dynamics ◽

Dna Binding Domain ◽

Relaxation Measurements

Molecular dynamics simulation of NMR relaxation rates and slow dynamics in lipid bilayers

The Journal of Chemical Physics ◽

10.1063/1.1389469 ◽

2001 ◽

Vol 115 (10) ◽

pp. 4938-4950 ◽

Cited By ~ 87

Author(s):

Erik Lindahl ◽

Olle Edholm

Keyword(s):

Molecular Dynamics ◽

Lipid Bilayers ◽

Nmr Relaxation ◽

Dynamics Simulation ◽

Relaxation Rates ◽

Slow Dynamics

Molecular dynamics simulation on moisture diffusion process for drying of porous media in nanopores

International Journal of Heat and Mass Transfer ◽

10.1016/j.ijheatmasstransfer.2017.12.126 ◽

2018 ◽

Vol 121 ◽

pp. 555-564 ◽

Cited By ~ 3

Author(s):

Yuejin Yuan ◽

Jin Zhang ◽

Dong Wang ◽

Yingying Xu ◽

Bhesh Bhandari

Keyword(s):

Molecular Dynamics ◽

Porous Media ◽

Diffusion Process ◽

Moisture Diffusion ◽

Dynamics Simulation

Solution Structure of a Type 1 H Antigen Trisaccharide at a Micellar Surface: NMR Relaxation and Molecular Dynamics Simulation Studies

10.1021/jp0136462 ◽

2002 ◽

Vol 106 (20) ◽

pp. 5275-5280 ◽

Cited By ~ 9

Author(s):

Kristina Lycknert ◽

Torgny Rundlöf ◽

Göran Widmalm

Keyword(s):

Molecular Dynamics ◽

Solution Structure ◽

Nmr Relaxation ◽

Dynamics Simulation ◽

Simulation Studies

Quantum Mechanical/Molecular Mechanical Molecular Dynamics Simulation of Wild-Type and Seven Mutants ofCpNagJ in Complex with PUGNAc

10.1021/jp9115673 ◽

2010 ◽

Vol 114 (20) ◽

pp. 7029-7036 ◽

Cited By ~ 14

Author(s):

Jeronimo Lameira ◽

Cláudio Nahum Alves ◽

Vicent Moliner ◽

Sergio Martí ◽

Raquel Castillo ◽

...

Keyword(s):

Molecular Dynamics ◽

Dynamics Simulation ◽

Quantum Mechanical ◽

Wild Type

The Jahn-Teller effect of the Ag2+ ion in aqueous solution: A hybrid ab initio quantum mechanical/molecular mechanical molecular dynamics simulation

Chemical Physics Letters ◽

10.1016/j.cplett.2008.02.103 ◽

2008 ◽

Vol 455 (4-6) ◽

pp. 207-212 ◽

Cited By ~ 3

Author(s):

Chinapong Kritayakornupong

Keyword(s):

Molecular Dynamics ◽

Aqueous Solution ◽

Ab Initio ◽

Teller Effect ◽

Dynamics Simulation ◽

Quantum Mechanical ◽

Jahn Teller ◽

Jahn Teller Effect

Structural and Dynamical Properties of Hydrogen Fluoride in Aqueous Solution: An ab Initio Quantum Mechanical Charge Field Molecular Dynamics Simulation

10.1021/jp805321c ◽

2008 ◽

Vol 112 (38) ◽

pp. 12032-12037 ◽

Cited By ~ 6

Author(s):

Chinapong Kritayakornupong ◽

Viwat Vchirawongkwin ◽

Thomas S. Hofer ◽

Bernd M. Rode

Keyword(s):

Molecular Dynamics ◽

Aqueous Solution ◽

Ab Initio ◽

Hydrogen Fluoride ◽

Dynamics Simulation ◽

Quantum Mechanical ◽

Charge Field ◽

Dynamical Properties ◽

Mechanical Charge