Search Results - "Zhang, John Z"

End-Point Binding Free Energy Calculation with MM/PBSA and MM/GBSA: Strategies and Applications in Drug Design by Wang, Ercheng, Sun, Huiyong, Wang, Junmei, Wang, Zhe, Liu, Hui, Zhang, John Z. H, Hou, Tingjun

“…Molecular mechanics Poisson–Boltzmann surface area (MM/PBSA) and molecular mechanics generalized Born surface area (MM/GBSA) are arguably very popular methods…”
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Agency Selling or Reselling? Channel Structures in Electronic Retailing by Abhishek, Vibhanshu, Jerath, Kinshuk, Zhang, Z. John

“…In recent years, online retailers (also called e-tailers) have started allowing manufacturers direct access to their customers while charging a fee for…”
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Complex reaction processes in combustion unraveled by neural network-based molecular dynamics simulation by Zeng, Jinzhe, Cao, Liqun, Xu, Mingyuan, Zhu, Tong, Zhang, John Z. H.

“…Combustion is a complex chemical system which involves thousands of chemical reactions and generates hundreds of molecular species and radicals during the…”
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MolGpka: A Web Server for Small Molecule pKa Prediction Using a Graph-Convolutional Neural Network by Pan, Xiaolin, Wang, Hao, Li, Cuiyu, H Zhang, John Z, Ji, Changge

“…pKa is an important property in the lead optimization process since the charge state of a molecule in physiologic pH plays a critical role in its biological…”
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DeepDDG: Predicting the Stability Change of Protein Point Mutations Using Neural Networks by Cao, Huali, Wang, Jingxue, He, Liping, Qi, Yifei, Zhang, John Z

“…Accurately predicting changes in protein stability due to mutations is important for protein engineering and for understanding the functional consequences of…”
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An accurate free energy estimator: based on MM/PBSA combined with interaction entropy for protein-ligand binding affinity by Huang, Kaifang, Luo, Song, Cong, Yalong, Zhong, Susu, Zhang, John Z H, Duan, Lili

“…The molecular mechanics/Poisson-Boltzmann surface area (MM/PBSA) method is constantly used to calculate the binding free energy of protein-ligand complexes,…”
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DeepBSPa Machine Learning Method for Accurate Prediction of Protein–Ligand Docking Structures by Bao, Jingxiao, He, Xiao, Zhang, John Z. H

“…In recent years, machine-learning-based scoring functions have significantly improved the scoring power. However, many of these methods do not perform well in…”
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DenseCPD: Improving the Accuracy of Neural-Network-Based Computational Protein Sequence Design with DenseNet by Qi, Yifei, Zhang, John Z. H

“…Computational protein design remains a challenging task despite its remarkable success in the past few decades. With the rapid progress of deep-learning…”
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HergSPred: Accurate Classification of hERG Blockers/Nonblockers with Machine-Learning Models by Zhang, Xudong, Mao, Jun, Wei, Min, Qi, Yifei, Zhang, John Z. H

“…The human ether-à-go-go-related gene (hERG) K+ channel plays an important role in cardiac action potentials. The inhibition of the hERG channel may lead to…”
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Implications of Revenue Models and Technology for Content Moderation Strategies by Liu, Yi, Yildirim, Pinar, Zhang, Z. John

“…This paper develops a theoretical model to study how the revenue model and technology of a social media platform affect its content-moderation strategy. This…”
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Store Within a Store by JERATH, KINSHUK, ZHANG, Z. JOHN

“…In a store-within-a-store arrangement, retailers essentially rent out retail space to manufacturers and give them complete autonomy over retail decisions, such…”
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Fragment Quantum Mechanical Calculation of Proteins and Its Applications by He, Xiao, Zhu, Tong, Wang, Xianwei, Liu, Jinfeng, Zhang, John Z. H

“…Conspectus The desire to study molecular systems that are much larger than what the current state-of-the-art ab initio or density functional theory methods…”
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Accurate and Efficient Calculation of Protein–Protein Binding Free Energy-Interaction Entropy with Residue Type-Specific Dielectric Constants by Liu, Xiao, Peng, Long, Zhang, John Z. H

“…Accurate and efficient computation of protein–protein binding free energy remains a grand challenge. In this study, we develop a new strategy to achieve…”
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Anchor-Locker Binding Mechanism of the Coronavirus Spike Protein to Human ACE2: Insights from Computational Analysis by Cong, Yalong, Feng, Yinghui, Ni, Hui, Zhi, Fengdong, Miao, Yulu, Fang, Bohuan, Zhang, Lujia, Zhang, John Z. H

“…COVID-19 has emerged as the most serious international pandemic in early 2020 and the lack of comprehensive knowledge in the recognition and transmission…”
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A Comparative Insight into Amprenavir Resistance of Mutations V32I, G48V, I50V, I54V, and I84V in HIV‑1 Protease Based on Thermodynamic Integration and MM-PBSA Methods by Chen, Jianzhong, Wang, Xingyu, Zhu, Tong, Zhang, Qinggang, Zhang, John Z. H

“…Drug resistance of mutations V32I, G48V, I50V, I54V, and I84V in HIV-1 protease (PR) was found in clinical treatment of HIV patients with the drug amprenavir…”
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Computational Alanine Scanning with Interaction Entropy for Protein–Ligand Binding Free Energies by Liu, Xiao, Peng, Long, Zhou, Yifan, Zhang, Youzhi, Zhang, John Z. H

“…In protein–ligand binding, only a few residues contribute significantly to the ligand binding. Quantitative characterization of binding free energies of…”
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Successive Open Innovation Contests and Incentives: Winner‐Take‐All or Multiple Prizes? by Hofstetter, Reto, Zhang, John Z., Herrmann, Andreas

“…Open innovation contests are a popular way to tap into the creativity of customers. Many firms host multiple, successive open innovation contests in response…”
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Molecular Dynamics Simulation of Zinc Ion in Water with an ab Initio Based Neural Network Potential by Xu, Mingyuan, Zhu, Tong, Zhang, John Z. H

“…An artificial neural network provides the possibility to develop molecular potentials with both the efficiency of the classical molecular mechanics and the…”
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Crypto-marketing: how non-fungible tokens (NFTs) challenge traditional marketing by Hofstetter, Reto, de Bellis, Emanuel, Brandes, Leif, Clegg, Melanie, Lamberton, Cait, Reibstein, David, Rohlfsen, Felicia, Schmitt, Bernd, Zhang, John Z.

“…In this article, we argue that non-fungible tokens (NFTs) challenge established marketing understanding of digital ownership, uniqueness, and value;…”
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DeepBindGCN: Integrating Molecular Vector Representation with Graph Convolutional Neural Networks for Protein-Ligand Interaction Prediction by Zhang, Haiping, Saravanan, Konda Mani, Zhang, John Z H

“…The core of large-scale drug virtual screening is to select the binders accurately and efficiently with high affinity from large libraries of small molecules…”
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