Novel Computational Methodologies for Structural Modeling of Spacious Ligand Binding Sites of G-Protein-Coupled Receptors: Development and Application to Human Leukotriene B4 Receptor by Yoko Ishino, Takanori Harada

“…The core idea of the method is that a molecular dynamics simulation is used to calculate average 3D coordinates of all atoms of a GPCR protein against heat fluctuation on the picosecond or nanosecond time scale, and then evolutionary computation including receptor-ligand docking simulations functions to determine the rotation angle of each helix of a GPCR protein as a movement on a longer time scale. …”
Get full text

Interference of a phytoconstituent from Nymphaea lotus-derived ligand N-acetyl glucosamine with signaling receptors in diabetes mellitus development: A targeted computational analysis by Sunday Amos Onikanni, Tran Nhat-Phong Dao, Adewale Oluwaseun Fadaka, Halliru Zailani, Oluwafemi Shittu Bakare, Omolola Esther Amos, Ashwil Klein, Valens Munyembaraga, Morenike Grace Ajayi, Adebola Iyabode Akinjokun, Babatunji Emmanuel Oyinloye, Leandro Miranda-Alves

“…Diabetes mellitus is a world-wide health concern with several millions affected in all ages. Computer-aided drug design (CADD) is a powerful tool that has revolutionized the process of discovering and developing new drugs. …”
Get full text

Silicon and Phosphorus Co-doping of Aluminium Nitride Nanotube (SiP-AlNNT) as Sensors for Polycyclic Aromatic Hydrocarbon Fuel Pollutants: A Computational Approach by Musa Runde, Uzairu Muhammad Sada, Friday Odey Izachi, Odey S. Eburu, Anthony M.S. Pembere

Get full text

Phytoconstituents of Hericium erinaceus Exert Benefits for ADHD Conditions by Targeting SLC6A4: Extraction, Spectroscopic Characterization, Phytochemical Screening, In Vitro, and Computational Perspectives by Kamalaharshini Mohan, Nandhakumar Ravichandran, Harish Rajendran, Jency Roshni, Mahema Sivakumar, Janakiraman Velayudam, Sheikh F. Ahmad, Haneen A. Al-Mazroua, Shiek SSJ Ahmed

Get full text

Second order slip micropolar MHD hybrid nanofluid flow over a stretching surface with uniform heat source and activation energy: Numerical computational approach by Syed Arshad Abas, Hakeem Ullah, Mehreen Fiza, Ali Akgul, Aasim Ullah Jan, Magda Abd El-Rahman, Seham M. Al-Mekhlafi

Get full text

Computational analysis of spliced leader trans-splicing in the regenerative flatworm <i>Macrostomum lignano</i> reveals its prevalence in conserved and stem cell related genes by K. V. Ustyantsev, E. V. Berezikov

Get full text

A Computational Study on Selected Alkaloids as SARS-CoV-2 Inhibitors: PASS Prediction, Molecular Docking, ADMET Analysis, DFT, and Molecular Dynamics Simulations by Md. Golam Mortuza, Md Abul Hasan Roni, Ajoy Kumer, Suvro Biswas, Md. Abu Saleh, Shirmin Islam, Samia Sadaf, Fahmida Akther

Get full text

Variational Methods in Optical Quantum Machine Learning by Marco Simonetti, Damiano Perri, Osvaldo Gervasi

Subjects: “…Quantum computing…”
Get full text

Ischemic Stroke Lesion Segmentation on Multiparametric CT Perfusion Maps Using Deep Neural Network by Ankit Kandpal, Rakesh Kumar Gupta, Anup Singh

Subjects: “…computer aided diagnosis…”
Get full text

O2O-PLB: A One-to-One-Based Optimizer With Priority and Load Balancing Mechanism for Resource Allocation in Fog-Cloud Environments by V. C. Bharathi, S. Syed Abuthahir, Monelli Ayyavaraiah, G. Arunkumar, Usama Abdurrahman, Sardar Asad Ali Biabani

Subjects: “…Cloud computing…”
Get full text

Computer simulation of the soil water regime under an apple orchard in a mountainous area (using the example of the leached chernozem of the experimental agricultural station Gorno-Altaiskoe) by Svetlana V. Baboshkina, Olga A. Elchininova, Alexander V. Puzanov, Tamara A. Rozhdestvenskaya

Get full text

Computer Game Use and Television Viewing Increased Risk for Overweight among Low Activity Girls: Fourth Thai National Health Examination Survey 2008-2009 by Ladda Mo-suwan, Jiraluck Nontarak, Wichai Aekplakorn, Warapone Satheannoppakao

“…Using multiple logistic regression, computer game use for more than 1 hour a day was found to be associated with an increased risk of overweight (adjusted odds ratio (AOR) = 1.4; 95% confidence interval: 1.02–1.93). …”
Get full text

An Automated Marker-Less Registration Approach Using Neural Radiance Fields for Potential Use in Mixed Reality-Based Computer-Aided Surgical Navigation of Paranasal Sinus by Suhyeon Kim, Hyeonji Kim, Younhyun Jung

“…Computers…”
Get full text

Evaluation of Bone Mineral Metabolism in Pre-Dialysis Chronic Kidney Disease: Quantitative Computed Tomography vs. Dual-Energy Absorptiometry and Correlation with Bone Turnover Markers by Aydan Mutis Alan, Zehra Sezer, Ahmet Oz, Cebrail Karaca, Mevlüt Tamer Dinçer, Ahmet Murt, Fatma Beyza Sag, Selma Alagoz, Serdar Sahin, Mustafa Sait Gonen, Elif Güzel, Sinan Trabulus, Nurhan Seyahi

Subjects: Get full text