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Bifunctional iminophosphorane organocatalyst with additional hydrogen bonding: Calculations predict enhanced catalytic performance in a michael addition reaction J. Mol. Graph. Model. (IF 2.9) Pub Date : 2024-03-16 Virginia C. Rufino, Josefredo R. Pliego Jr.
A new iminophosphorane-thiourea superbase was rationally designed and investigated as an organocatalyst for the enantioselective Michael addition reaction of nitromethane to 4-phenylbut-3-en-2-one. Starting from an iminophosphorane-thiourea organocatalyst structure already known, we have used theoretical calculations to determine the structures of transition states involved in the carbon-carbon bond
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Exploring the structural assembly of rice ADP-glucose pyrophosphorylase subunits using MD simulation J. Mol. Graph. Model. (IF 2.9) Pub Date : 2024-03-14 Jitendra Maharana, Seon-Kap Hwang, Dhanawantari L. Singha, Debashis Panda, Salvinder Singh, Thomas W. Okita, Mahendra Kumar Modi
ADP-glucose pyrophosphorylase plays a pivotal role as an allosteric enzyme essential for starch biosynthesis in plants. The higher plant AGPase comparises of a pair of large and a pair of small subunits to form a heterotetrameric complex. Growing evidence indicates that each subunit plays a distinct role in regulating the underlying mechanism of starch biosynthesis. In the rice genome, there are four
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Discovering potential WRN inhibitors from natural product database through computational methods J. Mol. Graph. Model. (IF 2.9) Pub Date : 2024-03-14 Tao Jiang, Yunfeng Zhang, Shuihong Yu, Bingde Hu
Microsatellite instability (MSI) is a relatively common feature associated with multiple cancers, and Werner syndrome (WRN) ATP-dependent helicase has been recognized as a novel target for treating MSI cancers, such as colorectal cancer. A small-molecule inhibitor targeting WRN would be a promising strategy for treating colorectal cancer with high MSI expression. In this study, we employed a computer-assisted
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QSPR for the prediction of critical micelle concentration of different classes of surfactants using machine learning algorithms J. Mol. Graph. Model. (IF 2.9) Pub Date : 2024-03-11 Nada Boukelkal, Soufiane Rahal, Redha Rebhi, Mabrouk Hamadache
The determination of the critical micelle concentration (CMC) is a crucial factor when evaluating surfactants, making it an essential tool in studying the properties of surfactants in various industrial fields. In this present research, we assembled a comprehensive set of 593 different classes of surfactants including, anionic, cationic, nonionic, zwitterionic, and Gemini surfactants to establish a
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In silico prediction of CD8+ and CD4+ T cell epitopes in Leishmania major proteome: Using immunoinformatics J. Mol. Graph. Model. (IF 2.9) Pub Date : 2024-03-11 Mohammad Kashif, Mohd Waseem, Naidu Subbarao
The leishmaniases are NDTs (neglected tropical diseases) that affect people all over the world. They are brought on by protozoans from the genus and disseminated by phlebotomine flies that are afflicted with the disease. The best option to manage and lower the incidence of these diseases has been thought by the creation of a safe and effective vaccination. This research used an in silico based mining
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Theoretical investigation of the carbonyl-ene reaction between encapsulated formaldehyde and propylene over M-Cu-BTC paddlewheels (M= Be, Mg, and Ca): A DFT study J. Mol. Graph. Model. (IF 2.9) Pub Date : 2024-03-06 Winyoo Sangthong, Jakkapan Sirijaraensre
Formaldehyde is a VOC gas that plays a key role in air pollution. To limit emissions into the environment, the utilization of this waste as a raw material is a promising way. In this work, the M06-L functional calculation was used to investigate the structure, electronic properties, and catalytic activity of group IIA metals (Be, Mg, and Ca) partial substitution on Cu-BTC paddlewheels for formaldehyde
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Development and uniqueness test of highly selective atomic topological indices based on the number of attached hydrogen atoms J. Mol. Graph. Model. (IF 2.9) Pub Date : 2024-03-06 Yue Luan, Xianlan Li, Dingling Kong, Wanli Li, Wei Li, Qingyou Zhang, Aimin Pang
On the basis of the atomic graph-theoretical index – aEAID (atomic Extended Adjacency matrix IDentification) and molecular adjacent topological index – ATID (Adjacent Topological IDentification) suggested by one of the authors (Zhang Q), a highly selective atomic topological index - aATID (atomic Adjacent Topological IDentification) index was suggested to identify the equivalent atoms in this study
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Theoretical prediction on the insertion reactions of stannylenoid H2SnLiF with CH3X and SiH3X (X = F, Cl, Br) J. Mol. Graph. Model. (IF 2.9) Pub Date : 2024-03-04 Shuo Wu, Bingfei Yan, Shaoli Liu, Wenzuo Li
Density functional theory was used to study the insertion reaction of stannylenoid HSnLiF with CHX, SiHX (X = F, Cl, Br). Comparing the reaction barrier of HSnLiF with CHX, SiHX, it can be found that the order of the difficulty of insertion reaction is F > Cl > Br. The insertion reaction potential barrier of SiHX is lower than that of CHX, which means that SiHX is easier to react. According to the
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DFT study of the spectroscopic behaviour of different iron(II)-terpyridine derivatives with application in DSSCs J. Mol. Graph. Model. (IF 2.9) Pub Date : 2024-03-04 Evangelia Athanasopoulos, Jeanet Conradie
Through a comprehensive computational analysis utilizing Density Functional Theory (DFT), we clarify the electronic structure and spectroscopic properties of modified iron(II)-terpyridine derivatives, with the aim of enhancing the efficiency of Dye-Sensitized Solar Cells (DSSCs). We optimized a series of nineteen iron(II)-terpyridine derivatives and related compounds in acetonitrile (MeCN) as the solvent
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Precise cuts for tailoring chromene-phenyl COX inhibitors with Ligand Designer J. Mol. Graph. Model. (IF 2.9) Pub Date : 2024-03-01 Huy Hoang Nguyen Vo, Thu Huong Thi Phung, Khanh Linh Chung, Thien Y. Vu
Cyclooxygenases 1 and 2 (COX-1/2) are enzymes renowned for inducing inflammatory responses through the production of prostaglandins. Thus, the development of COX inhibitors has been a promising approach for identifying compounds with anti-inflammatory potential. In this study, we designed 27 new compounds () based on the structure of a previously known COX inhibitor, using the Ligand Designer tool
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Molecular dynamics simulations and experimental investigation of viscosity of CuO-oil nanolubricant at different temperatures and volume fractions of nanoparticles J. Mol. Graph. Model. (IF 2.9) Pub Date : 2024-02-29 Mohamad Bashiri, Mohammad Hassan Shojaeefard, Ali Qasemian
Nanolubricant viscosity plays a crucial role in various industries due to its impact on pressure drop, pumping power, and heat transfer. The purpose of this research is to measure the viscosity of a (base oil) CH–CuO nano-lubricant experimentally using a viscometer and determine its viscosity using the equilibrium molecular dynamics (MD) simulation. In addition, the impacts of nano CuO particle volume
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Understanding of the stability of acyclic nitronic acids in the light of molecular electron density theory J. Mol. Graph. Model. (IF 2.9) Pub Date : 2024-02-29 A, g, n, i, e, s, z, k, a, , K, ą, c, k, a, -, Z, y, c, h
In the present work, the electronic structure and stability of acyclic nitronic acids were studied. Depending on the different substituents, the analyzed compounds can be classified as or zwitterionic nitronic acids. ELF topological analysis of the electron density of nitronic acids containing in their structure EWG substituent (-NO (); –COOCH (); –NO, –CH (); –COOCH, –OCH (); –NO, –H (); –COOH, –H
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Target-specific novel molecules with their recipe: Incorporating synthesizability in the design process J. Mol. Graph. Model. (IF 2.9) Pub Date : 2024-02-28 Sowmya Ramaswamy Krishnan, Navneet Bung, Rajgopal Srinivasan, Arijit Roy
Application of Artificial intelligence (AI) in drug discovery has led to several success stories in recent times. While traditional methods mostly relied upon screening large chemical libraries for early-stage drug-design, design can help identify novel target-specific molecules by sampling from a much larger chemical space. Although this has increased the possibility of finding diverse and novel molecules
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Tuning the optoelectronic properties of selenophene-diketopyrrolopyrrole-based non-fullerene acceptor to obtain efficient organic solar cells through end-capped modification J. Mol. Graph. Model. (IF 2.9) Pub Date : 2024-02-28 Rimsha Ijaz, Muhammad Waqas, Ahmed Mahal, Manel Essid, Imen Zghab, Rasheed Ahmad Khera, Hadil Faris Alotaibi, Maysoon Al-Haideri, Ali S. Alshomrany, Saba Zahid, Naifa S. Alatawi, Zouhaier Aloui
With the goal of developing a high-performance organic solar cell, nine molecules of A-D-A-D-A type are originated in the current investigation. The optoelectronic properties of all the proposed compounds are examined by employing the DFT approach and the B3LYP functional with a 6-31G (d, p) basis set. By substituting the terminal moieties of reference molecule with newly proposed acceptor groups,
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DFT-based finite element analysis of compressive response in armchair phosphorene nanotubes J. Mol. Graph. Model. (IF 2.9) Pub Date : 2024-02-27 R. Ansari, P. Aghdasi, A. Shahnazari
In this paper, the finite element method is utilized to evaluate the behavior of the armchair phosphorene nanotubes under the compressive loading. The energy equations of the molecular and structural mechanics are used to obtain the elemental properties. The critical compressive forces of various armchair phosphorene nanotubes are computed with clamped-clamped and clamped-free boundary conditions.
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First-principles study of LiFePO4 modified by graphene and defective graphene oxide J. Mol. Graph. Model. (IF 2.9) Pub Date : 2024-02-26 Zhenxing Chen, Fazhan Wang, Tingbi Li, Shucheng Wang, Chi Yao, Hong Wu
The energy stability and electronic structural of graphene and defective graphene oxide (GO) parallel to the surface of LiFePO (010) were theoretically investigated by using first-principles density functional theory calculations within the DFT + U framework. The calculated formation energy shows that GO coating on the surface of LiFePO (010) is energetically favorable and has higher bond strength
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Multiscale modeling of unfolding and bond dissociation of rubredoxin metalloprotein J. Mol. Graph. Model. (IF 2.9) Pub Date : 2024-02-26 Aliakbar Sheikhzadeh, Mohammad Safaei, Vahid Fadaei Naeini, Mostafa Baghani, Masumeh Foroutan, Majid Baniassadi
Mechanical properties of proteins that have a crucial effect on their operation. This study used a molecular dynamics simulation package to investigate rubredoxin unfolding on the atomic scale. Different simulation techniques were applied, and due to the dissociation of covalent/hydrogen bonds, this protein demonstrates several intermediate states in force-extension behavior. A conceptual model based
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Uncovering PPAR-γ agonists: An integrated computational approach driven by machine learning J. Mol. Graph. Model. (IF 2.9) Pub Date : 2024-02-24 Sajjad Haider, Muhammad Shafiq, Ali Raza Siddiqui, Madiha Sardar, Mamona Mushtaq, Sehrish Shafeeq, Mohammad Nur-e-Alam, Aftab Ahmad, Zaheer Ul-Haq
Peroxisome proliferator-activated receptor gamma (PPAR-γ) serves as a nuclear receptor with a pivotal function in governing diverse facets of metabolic processes. In diabetes, the prime physiological role of PPAR-γ is to enhance insulin sensitivity and regulate glucose metabolism. Although PPAR-γ agonists such as Thiazolidinediones are effective in addressing diabetes complications, it is vital to
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Molecular dynamics investigation of DNA fragments bound to the anti-HIV protein SAMHD1 reveals alterations in allosteric communications J. Mol. Graph. Model. (IF 2.9) Pub Date : 2024-02-23 Gauri Thapa, Akash Bhattacharya, Swati Bhattacharya
The sterile alpha motif and histidine-aspartate domain-containing protein 1 (or SAMHD1), a human dNTP-triphosphohydrolase, contributes to HIV-1 restriction in select terminally differentiated cells of the immune system. While the prevailing hypothesis is that the catalytically active form of the protein is an allosterically triggered tetramer, whose HIV-1 restriction properties are attributed to its
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Electronic, optical, and thermoelectric characteristics of (Ae)xFBiS2 (Ae=Sr, Ba, and x=1.7) layered materials useful in optical modulator devices J. Mol. Graph. Model. (IF 2.9) Pub Date : 2024-02-22 W. Khan, A.K. Kushwaha, R. Al-Amer, Nadyah Alanazi, H.R. Alqahtani, Samah Al-Qaisi, Muhammad Faizan, Bakhtiar Ul Haq, A. Laref, Eman A. Alghamdi, Fridolin Tchangnwa Nya, Mohammed El Amine Monir, Shahariar Chowdhury
The recent discovery of superconductivity behavior in the mother BiS-layered compounds has captivated the attention of several physicists. The crystal structure of superconductors with alternate layers of BiS is homologous to that of cuprates and Fe-based superconductors. The full-potential linearized augmented plane-wave (FP-LAPW) technique was utilized to investigate the electronic structures and
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Mechanical behaviors of CL-20 under an impact loading: A molecular dynamics study J. Mol. Graph. Model. (IF 2.9) Pub Date : 2024-02-21 Shuang Wu, Zhaijun Lu, Lichun Bai
Study on the dynamic process of CL-20 crystal under impact is critical for the safe utilization of energetic materials under extreme conditions. Herein, the mechanical and structural evolution of CL-20 under the impact of a diamond ball is investigated by using molecular dynamics simulation. The considerations are given to the effect of different impact velocity, impact direction and impact angle.
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Binding interactions and in silico ADME prediction of isoconessimine derivatives as potent acetylcholinesterase inhibitors J. Mol. Graph. Model. (IF 2.9) Pub Date : 2024-02-21 Panthip Tue-ngeun, Waleepan Rakitikul, Natechanok Thinkumrob, Supa Hannongbua, Wijitra Meelua, Jitrayut Jitonnom
In pursuit of new acetylcholinesterase (AChE) inhibitors for treating Alzheimer's disease (AD), a series of ten previously synthesized isoconessimine compounds (-) was investigated for their binding interactions with AChE and pharmacokinetics based on absorption, distribution, metabolism, and excretion (ADME) properties using molecular docking, ONIOM (Our own N-layered Integrated molecular Orbital
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Effects of anthocyanidins on the conformational transition of Aβ(1-42) peptide: Insights from molecular docking and molecular dynamics simulations J. Mol. Graph. Model. (IF 2.9) Pub Date : 2024-02-15 Norzalina Zakaria, Wan Muhammad Rahmat Syazuli Wan Harun, Muhammad Alif Mohammad Latif, Siti Nor Ani Azaman, Mohd Basyaruddin Abdul Rahman, Nur Hana Faujan
Recent evidence from and studies has shown that anthocyanins and anthocyanidins can reduce and inhibit the amyloid beta (Aβ) species, one of the hallmarks of Alzheimer's disease (AD). However, their inhibition mechanisms on Aβ species at molecular details remain elusive. Therefore, in the present study, molecular modelling methods were employed to investigate their inhibitory mechanisms on Aβ peptide
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Aromaticity of six-membered nitro energetic compounds through molecular electrostatic potential, magnetic, electronic delocalisation and reactivity-based indices J. Mol. Graph. Model. (IF 2.9) Pub Date : 2024-02-14 Samir Kenouche, Nassima Bachir, Wissem Bouchel, Jorge I. Martínez-Araya
The electron density depletion associated with -hole at the ring center typical of energetic compounds was clearly revealed by the molecular electrostatic potential (ESP). In addition, the spatial arrangement of NO groups appears to affect the ESP value in the ring center, and therefore sensitivity to detonation. Indeed, for monocyclic nitrobenzene compounds with the same number of NO groups, the ESP
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Design of saccharide based organic binder for low-grade iron ore pelletization using atomistic simulations and machine learning methods J. Mol. Graph. Model. (IF 2.9) Pub Date : 2024-02-14 Diship Srivastava, Biswajit Saha, Niladri Patra
Inorganic binders like bentonite, used for pelletization of low-grade iron ore, generate iron ore slimes with comparatively high silica and alumina content necessitating extra steps for their removal during iron making process. This demands the usage of organic binders as full or partial replacement of bentonite for iron ore pelletization. In this work, adsorption of organic binders with saccharides
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The full-length TSH receptor is stabilized by TSH ligand J. Mol. Graph. Model. (IF 2.9) Pub Date : 2024-02-11 Mihaly Mezei, Rauf Latif, Terry F. Davies
The receptor for thyroid stimulating hormone (TSHR), a GPCR, is the primary antigen in autoimmune hyperthyroidism (Graves' disease) caused by stimulating TSHR antibodies. While we have previously published a full length model of the TSHR, including its leucine rich domain (LRD), linker region (LR) and transmembrane domain (TMD), to date, only a partial LRD (aa 21–261) stabilized with TSHR autoantibodies
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Molecular dynamics simulations shows real-time lid opening in Hsp70 chaperone J. Mol. Graph. Model. (IF 2.9) Pub Date : 2024-02-11 Farindra Kumar Mahto, Akash Bhattacharya, Swati Bhattacharya
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Sr-centered monocyclic carbon ring Sr@C14: A new stable cluster J. Mol. Graph. Model. (IF 2.9) Pub Date : 2024-02-10 Qi Liang Lu, Shuang Long Jiang, Qi Quan Luo
The study of stable neutral metal endohedral cyclo[n]carbon is helpful for discovering single-molecule devices. Extensive structural search and density functional theory calculations performed here indicate that the perfect planar alkaline metal-doped complexes Sr@C possess the well-defined global minima of the system with the metal atom located exactly at the center of the carbon ring. The configuration
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Structural and functional analysis of Cyanovirin-N homologs: Carbohydrate binding affinities and antiviral potential of cyanobacterial peptides J. Mol. Graph. Model. (IF 2.9) Pub Date : 2024-02-07 Gabriel Xavier, Alenna Crystiene Lima Farias de Sousa, Larissa Queiroz dos Santos, Délia Aguiar, Evonnildo Gonçalves, Andrei Santos Siqueira
Cyanobacteria, a group of photosynthetic prokaryotes, can sinthesize several substances due to their secondary metabolism, with notable properties, such as Cyanovirin-N(CVN), a carbohydrate-binding lectin, that exhibits antiviral activity against several pathogens, due to its ability to bind viral surface carbohydrates such as mannose, thus interfering with the viral entry on the cell. CVN has been
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Structural modification of A-C-A configured X–PCIC acceptor molecule for efficient photovoltaic properties with low energy loss in organic solar cells J. Mol. Graph. Model. (IF 2.9) Pub Date : 2024-02-07 Mariam Ishtiaq, Mohamed Shaban, Muhammad Waqas, Sahar Javaid Akram, Ahmed Mahal, Anas Alkhouri, Ali S. Alshomrany, Naifa S. Alatawi, Hadil Faris Alotaibi, Rao Aqil Shehzad, E.E. Assem, Imen Zghab, Rasheed Ahmad Khera
Modification of terminal acceptors of non-fullerene organic solar cell molecule with different terminal acceptors can help in screening of molecules to develop organic photovoltaic cells with improved performance. Thus, in this work, seven new molecules with an unfused core have been designed and thoroughly investigated. DFT/TD-DFT simulations were performed on studied molecules to explore the ground
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Copper complex molecules as dye-sensitizers: Hybrid MetaGGA and standard + van der Waals functionals J. Mol. Graph. Model. (IF 2.9) Pub Date : 2024-02-06 H. Camacho-Montes, A.P. Leyva Aizpuru, R. Dominguez-Garcia, A. Guzman-Pando, J. Camarillo-Cisneros
This study focuses on the use of Density Functional Theory calculations with two main approaches: computational chemistry and computational physics. The following three cases were considered for the derivation: (I) computational chemistry using the M06 hybrid functional, (II) computational chemistry using the standard functional including interactions, and (III) computational physics using the standard
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Quantum chemical framework for tailoring N/B doped phenalene derivatives to achieve high performance nonlinear optical materials J. Mol. Graph. Model. (IF 2.9) Pub Date : 2024-02-05 Shafiq urRehman, Saliha Fatima, Shabbir Muhammad, Shamsa Bibi, Khurram Shahzad Munawar, Abdullah G. Al-Sehemi, Aijaz Rasool Chaudhry, Muhammad Adnan
Nonlinear optical (NLO) response materials are among the smartest materials of the era and are employed to modulate the phase and frequency of the laser. The present study presents a quantum chemical framework for tailoring nitrogen/boron doped derivatives of Dihydrodibenzo [,]pentacene through terminal and central core modifications. The derivatives of these compounds have been designed by introducing
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BioProtIS: Streamlining protein-ligand interaction pipeline for analysis in genomic and transcriptomic exploration J. Mol. Graph. Model. (IF 2.9) Pub Date : 2024-01-30 Graziela Sória Virgens, Júlia Oliveira, Maria Izadora Oliveira Cardoso, João Alfredo Teodoro, Danilo T. Amaral
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Unravelling pH/pKa influence on pH-responsive drug carriers: Insights from ibuprofen-silica interactions and comparative analysis with carbon nanotubes, sulfasalazine, and alendronate J. Mol. Graph. Model. (IF 2.9) Pub Date : 2024-01-30 Marriam Yamin, Nashiour Rohman, Zafar Khan Ghouri, Junaid Ali Syed, Adam Skelton, Khalid Ahmed
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Interaction analysis of SARS-CoV-2 omicron BA1 and BA2 of RBD with fifty monoclonal antibodies: Molecular dynamics approach J. Mol. Graph. Model. (IF 2.9) Pub Date : 2024-01-29 K.S. Sandhya, Arsha A. Kishore, Arun Unni, P. Sunitha, Sajithra C. V, Achuthsankar S. Nair
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Computational insight into the effect of alkyl chain length in tetraalkylammonium-based deep eutectic solvents J. Mol. Graph. Model. (IF 2.9) Pub Date : 2024-01-24 Chandan Prasad Sahoo, Deepak Kumar Panda, B.L. Bhargava
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Computational modelling and optimization studies of electropentamer for molecular imprinting of DJ-1 J. Mol. Graph. Model. (IF 2.9) Pub Date : 2024-01-27 Marimuthu Dhinesh Kumar, Murugesan Karthikeyan, Ganesan Kaniraja, Kaliappan Muthukumar, Gurusamy Muneeswaran, Chandran Karunakaran
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Single-and double transition metal atoms anchored C2N as a high-activity catalyst for CO oxidation: A first-principles study J. Mol. Graph. Model. (IF 2.9) Pub Date : 2024-01-19 S. Abdel Aal, K.A. Soliman, A.S. Shalabi
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Harnessing the anti-cancer potential of linamarin: A computational study on design and hydrolysis mechanisms of its derivatives J. Mol. Graph. Model. (IF 2.9) Pub Date : 2024-01-19 Senal D. Liyanage, Dinara Gunasekera, Chinthaka N. Ratnaweera
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TD-DFT analysis of excitation of the closed-form spironaphthopyran in methanol solution: The contribution of vibronic transitions and intermolecular hydrogen bonds J. Mol. Graph. Model. (IF 2.9) Pub Date : 2024-01-10 Victor V. Kostjukov
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INTransformer: Data augmentation-based contrastive learning by injecting noise into transformer for molecular property prediction J. Mol. Graph. Model. (IF 2.9) Pub Date : 2024-01-05 Jing Jiang, Yachao Li, Ruisheng Zhang, Yunwu Liu
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Sensing potential of C6N8 for ammonia (NH3) and nitrogen triflouride (NF3): A DFT study J. Mol. Graph. Model. (IF 2.9) Pub Date : 2024-01-04 Uzma Saleem, Rabia Jamil, Hafsah Nadeem, Hina Ahmed, Shaimaa A.M. Abdelmohse, Meznah M. Alanazi, Javed Iqbal
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Exploring nanocarriers as innovative materials for advanced drug delivery strategies in onco-immunotherapies J. Mol. Graph. Model. (IF 2.9) Pub Date : 2024-01-03 Pratiksha Tiwari, Ravi Prakash Shukla, Krishna Yadav, Dilip Panwar, Neha Agarwal, Ankit Kumar, Neha Singh, Avijit Kumar Bakshi, Disha Marwaha, Shalini Gautam, Nikhil Rai, Prabhat Ranjan Mishra
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Influence of the solvent on the sensitization of nanostructured electrodes of TiO2 for solar cells sensitized with a natural dye extracted from purple corn: Molecular dynamic simulation and experimental validation J. Mol. Graph. Model. (IF 2.9) Pub Date : 2023-12-24 Arnold Anthony Huamán Aguirre, María Esther Quintana Cáceda
This study uses molecular dynamics (MD) simulations and experiments to explore the interaction between titanium dioxide (TiO2) and cyanidin-3-glucoside (C3G), the main compound in purple corn, in the context of sensitized solar cells. dyes (DSSCs). Different proportions of water and ethanol in the solvent were applied. MD revealed the effective chemisorption of C3G and significant variations in the
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The investigation of ion association characteristics in lanthanum sulfate solution by the density functional theory and molecular dynamics simulations J. Mol. Graph. Model. (IF 2.9) Pub Date : 2023-12-27 Danting Zhang, Yuefei Zhang, Xueying Li, Mei Zhang, Lian Zou, Ruan Chi, Fang Zhou
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End-capped engineering of Quinoxaline core-based non-fullerene acceptor materials with improved power conversion efficiency J. Mol. Graph. Model. (IF 2.9) Pub Date : 2023-12-23 Sajjad Ali, Muhammad Salim Akhter, Muhammad Waqas, Hira Zubair, Haq Nawaz Bhatti, Ahmed Mahal, Ahmed M. Shawky, Anas Alkhouri, Rasheed Ahmad Khera
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Effect of interface layer on the enhancement of thermal conductivity of SiC-Water nanofluids: Molecular dynamics simulation J. Mol. Graph. Model. (IF 2.9) Pub Date : 2023-12-24 Yandong Zhu, Hui Chen, Jingjie Zhang, Guangchun Xiao, Mingdong Yi, Zhaoqiang Chen, Chonghai Xu
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Molecular dynamics simulations at high temperatures of the Aeropyrum pernix L7Ae thermostable protein: Insight into the unfolding pathway J. Mol. Graph. Model. (IF 2.9) Pub Date : 2023-12-23 Djamila Benrezkallah
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An amalgamated molecular dynamic and Gaussian based 3D-QSAR study for the design of 2,4-thiazolidinediones as potential PTP1B inhibitors J. Mol. Graph. Model. (IF 2.9) Pub Date : 2023-12-15 Avadh Biharee, Yogesh Singh, Swanand Kulkarni, Kailash Jangid, Vinod Kumar, Akhlesh Kumar Jain, Suresh Thareja
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Controlled dynamic variation of interfacial electronic and optical properties of lithium intercalated ZrO2/MoS2 vdW heterostructure J. Mol. Graph. Model. (IF 2.9) Pub Date : 2023-12-11 M.W. Younis, Toheed Akhter, Masood Yousaf, Mubashar Ali, Hamza Naeem
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Structures and stability of K+ cation solvated in Arn clusters J. Mol. Graph. Model. (IF 2.9) Pub Date : 2023-12-12 Marwa Slama, Maha Laajimi, Houcine Ghalla, Mounir Ben El Hadj Rhouma
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Effect of electronegative atoms on π – π stacking and hydrogen bonding behavior in simple aromatic molecules — An Ab initio MD study J. Mol. Graph. Model. (IF 2.9) Pub Date : 2023-12-07 Subhadip Banerjee, B.L. Bhargava
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Designed complexes combining brazilein and brazilin with betanidin for dye-sensitized solar cell application: DFT and TD-DFT study J. Mol. Graph. Model. (IF 2.9) Pub Date : 2023-12-06 Nyanda Madili Malashi, Yusufu Abeid Chande Jande, Nuha Wazzan, Zaki Safi, Ohoud S. Al-Qurashi, Rene Costa
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Theoretical analysis on D-π-A dye molecules with different acceptors and terminal branches for highly efficient dye-sensitized solar cells J. Mol. Graph. Model. (IF 2.9) Pub Date : 2023-11-30 Songhao Wang, Zhenshuo Yu, Lei Li, Jun Qiao, Liang Gao
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Quantifying plasmonic characteristics of pure and alkali doped aluminium clusters J. Mol. Graph. Model. (IF 2.9) Pub Date : 2023-12-01 Surajit Guin, Sasthi Charan Halder, Shovan Manna, Atish Dipankar Jana
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Theoretical investigation of electronic, energetic, and mechanical properties of polyvinyl alcohol/cellulose composite hydrogel electrolyte J. Mol. Graph. Model. (IF 2.9) Pub Date : 2023-11-30 Nkechi Elizabeth Offia-Kalu, Simeon Chukwudozie Nwanonenyi, Bello Abdulhakeem, Nelson Yaw Dzade, Peter Azikiwe Onwalu
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GPR101: Modeling a constitutively active receptor linked to X-linked acrogigantism J. Mol. Graph. Model. (IF 2.9) Pub Date : 2023-11-21 Stefano Costanzi, Lea G. Stahr, Giampaolo Trivellin, Constantine A. Stratakis
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A computational study to determine the role of σ-hole in Br/OH substituted nido-carborane and its binding capabilities J. Mol. Graph. Model. (IF 2.9) Pub Date : 2023-11-24 Archan Ravi Sankar, Sermarajan Arunachalam, Ramachandran Gnanasekaran