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Journal Of Molecular Modeling

Journal Information
Journal Abbr. J Mol Model
Web of Sciences Category
Biochemistry & Molecular Biology Biology Biophysics Chemistry, Multidisciplinary Computer Science, Interdisciplinary Applications
Print ISSN 1610-2940
E-ISSN 0948-5023
NLM Catelog ID 9806569
Scopus Source ID 57844
Country GERMANY
Language English
Publisher Springer
Publisher Address One New York Plaza, Suite 4600 , New York, United States, Ny, 10004

Related Publications

Found 6,475 results

Deformation and phase transformation of dual-phase Ti under tension and compression process.
Thi-Thuy Binh Ngo, Van-Thuc Nguyen, Te-Hua Fang
J Mol Model. Mar 24, 2025.31(4):125 Electronic
Source:PubMed
PMID: 40126673 doi:10.1007/s00894-025-06349-0
Interactions of flavonoid and coumarin derivative compounds with transforming growth factor-beta receptor 1 (TGF-��R1): integrating virtual screening, molecular dynamics, maximum common substructure, and ADMET approaches in the treatment of idiopathic pulmonary fibrosis.
Erman Salih Istifli, Paulo A Netz
J Mol Model. Mar 24, 2025.31(4):124 Electronic
Source:PubMed
PMID: 40126695 doi:10.1007/s00894-025-06338-3
Simulation study on the influence of typical wave profiles on HMX with nanovoids hotspot temperature and decomposition reaction.
Lizhen Chang, Wenkai Yao, Yin Yu, Nina Ge
J Mol Model. Mar 18, 2025.31(4):122 Electronic
Source:PubMed
PMID: 40100416 doi:10.1007/s00894-025-06337-4
Theoretical study of the interaction of the potentially toxic contaminants Hg, CHHg, CHCHHg, and CHHg with a BO monolayer matrix.
Murielly Fernanda Ribeiro Bihain, Ellane Jacqueline Coelho Moreira Gomes, Anna Karla Dos Santos Pereira, Douglas Henrique Pereira
J Mol Model. Mar 18, 2025.31(4):123 Electronic
Source:PubMed
PMID: 40100413 doi:10.1007/s00894-025-06339-2
Computational study of nitrogen-rich hexaazaadamantane cage compounds as potential energetic materials.
Anjali Sharma, Mridula Guin
J Mol Model. Mar 17, 2025.31(4):116 Electronic
Source:PubMed
PMID: 40095241 doi:10.1007/s00894-025-06344-5
Structural insights into molecular and cellular level FXR binding potentials of GW4064 and LY2562175 hybrids by multi in silico modelling analyses.
Tanmoy Banerjee, Soumya Mitra, Shuvam Sar, Amit Kumar Halder, Parthasarathi Panda, Nilanjan Ghosh
J Mol Model. Mar 17, 2025.31(4):119 Electronic
Source:PubMed
PMID: 40095214 doi:10.1007/s00894-025-06336-5
Investigating the mechanisms of ethanol-induced disruption of COVID-19 lipid bilayers through molecular dynamics simulations.
Azadeh Kordzadeh, Ahmad Ramazani Sa
J Mol Model. Mar 17, 2025.31(4):117 Electronic
Source:PubMed
PMID: 40095111 doi:10.1007/s00894-025-06332-9
Molecular dynamics method to predict the effects of temperature and strain rate on mechanical properties of Aluminum/Copper superalloy.
Mostafa Yazdani, Aazam Ghassemi, Mohamad Shahgholi, Javad Jafari Fesharaki, Seyed Ali Galehdari
J Mol Model. Mar 17, 2025.31(4):121 Electronic
Source:PubMed
PMID: 40095144 doi:10.1007/s00894-025-06341-8
Advances in the modelling and simulation of high-energy density materials.
Hong-Wei Xi, S Prabu Dev, Kok Hwa Lim
J Mol Model. Mar 17, 2025.31(4):120 Electronic
Source:PubMed
PMID: 40095166 doi:10.1007/s00894-025-06288-w
DFT study of electronic and optical properties of pentacene derivatives.
Hayder M Hadi
J Mol Model. Mar 17, 2025.31(4):115 Electronic
Source:PubMed
PMID: 40095202 doi:10.1007/s00894-025-06347-2