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Journal of Molecular Modeling
Latest Publications
TOTAL DOCUMENTS
5493
(FIVE YEARS 1112)
H-INDEX
65
(FIVE YEARS 10)
Published By Springer-Verlag
0948-5023, 1610-2940
Latest Documents
Most Cited Documents
Contributed Authors
Related Sources
Related Keywords
Latest Documents
Most Cited Documents
Contributed Authors
Related Sources
Related Keywords
A molecular modeling on the boron trichloride gas detection by S- and Cr-doped graphyne
Journal of Molecular Modeling
◽
10.1007/s00894-021-05018-2
◽
2022
◽
Vol 28
(2)
◽
Author(s):
Lianxue Wu
◽
Hongyu Zhang
Keyword(s):
Molecular Modeling
◽
Gas Detection
◽
Boron Trichloride
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Comparison of green bio-based cerium/alginate vs. copper/alginate beads: a study of vibrational and thermal properties using experimental and theoretical methods
Journal of Molecular Modeling
◽
10.1007/s00894-022-05028-8
◽
2022
◽
Vol 28
(2)
◽
Author(s):
Mohammed Elhoudi
◽
Rachid Oukhrib
◽
Christian A. Celaya
◽
Daniel G. Araiza
◽
Youness Abdellaoui
◽
...
Keyword(s):
Thermal Properties
◽
Alginate Beads
◽
Theoretical Methods
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Ursolic acid as a potential inhibitor of Mycobacterium tuberculosis cytochrome bc1 oxidase—a molecular modelling perspective
Journal of Molecular Modeling
◽
10.1007/s00894-021-04993-w
◽
2022
◽
Vol 28
(2)
◽
Author(s):
Ntombikayise Tembe
◽
Kgothatso E. Machaba
◽
Umar Ndagi
◽
Hezekiel M. Kumalo
◽
Ndumiso N. Mhlongo
Keyword(s):
Mycobacterium Tuberculosis
◽
Ursolic Acid
◽
Molecular Modelling
◽
Cytochrome Bc1
◽
Potential Inhibitor
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The effects of mutation on the drug binding affinity of Neuraminidase: case study of Capsaicin using steered molecular dynamics simulation
Journal of Molecular Modeling
◽
10.1007/s00894-021-05005-7
◽
2022
◽
Vol 28
(2)
◽
Author(s):
Danial Sedighpour
◽
Hadi Taghizadeh
Keyword(s):
Molecular Dynamics
◽
Molecular Dynamics Simulation
◽
Binding Affinity
◽
Steered Molecular Dynamics
◽
Drug Binding
◽
Dynamics Simulation
◽
Steered Molecular Dynamics Simulation
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Synthesis, photophysical, electrochemical, and DFT examinations of two new organic dye molecules based on phenothiazine and dibenzofuran
Journal of Molecular Modeling
◽
10.1007/s00894-022-05026-w
◽
2022
◽
Vol 28
(2)
◽
Author(s):
K. Periyasamy
◽
P. Sakthivel
◽
G. Venkatesh
◽
P. M. Anbarasan
◽
P. Vennila
◽
...
Keyword(s):
Organic Dye
◽
Dye Molecules
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Response to Comment on “Density Functional Theory and 3D-RISM-KH molecular theory of solvation studies of CO2 reduction on Cu-, Cu2O-, Fe-, and Fe3O4-based nanocatalysts”
Journal of Molecular Modeling
◽
10.1007/s00894-021-05021-7
◽
2022
◽
Vol 28
(2)
◽
Author(s):
Andriy Kovalenko
◽
Vladimir Neburchilov
Keyword(s):
Density Functional Theory
◽
Density Functional
◽
Co2 Reduction
◽
Molecular Theory
◽
Functional Theory
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Structural and molecular properties of complexes of biomolecules and metal–organic frameworks: dispersion-corrected DFT treatment
Journal of Molecular Modeling
◽
10.1007/s00894-021-04947-2
◽
2022
◽
Vol 28
(2)
◽
Author(s):
Anahita Bakhshandeh
◽
Fatemeh Ardestani
◽
Hamid Reza Ghorbani
◽
Masoud Darvish Ganji
Keyword(s):
Metal Organic Frameworks
◽
Molecular Properties
◽
Metal Organic
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Insights on choline chloride–based deep eutectic solvent (reline) + primary alcohol mixtures: a molecular dynamics simulation study
Journal of Molecular Modeling
◽
10.1007/s00894-021-05017-3
◽
2022
◽
Vol 28
(2)
◽
Author(s):
Kishant Kumar
◽
Anand Bharti
◽
Santosh Mogurampelly
Keyword(s):
Molecular Dynamics
◽
Molecular Dynamics Simulation
◽
Simulation Study
◽
Choline Chloride
◽
Primary Alcohol
◽
Deep Eutectic Solvent
◽
Dynamics Simulation
◽
Alcohol Mixtures
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Prediction of molecular interactions and physicochemical properties relevant for vasopressin V2 receptor antagonism
Journal of Molecular Modeling
◽
10.1007/s00894-021-05022-6
◽
2022
◽
Vol 28
(2)
◽
Author(s):
Ania de la Nuez Veulens
◽
Yoanna M. Álvarez Ginarte
◽
Rolando E. Rodríguez Fernandez
◽
Fabrice Leclerc
◽
Luis A. Montero Cabrera
Keyword(s):
Physicochemical Properties
◽
Molecular Interactions
◽
Receptor Antagonism
◽
Vasopressin V2 Receptor
◽
V2 Receptor
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Tuning the properties of truxene by successive substitution of nitrogen and sulphur heteroatoms: a DFT insight
Journal of Molecular Modeling
◽
10.1007/s00894-021-05020-8
◽
2022
◽
Vol 28
(1)
◽
Author(s):
Deeksha R
◽
Deepak Kumar
Keyword(s):
Successive Substitution
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