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41-50 trong số 54 kết quả
Accurate Prediction of ωB97X-D/6-31G* Equilibrium Geometries from a Neural Net Starting from Merck Molecular Force Field (MMFF) Molecular Mechanics Geometries
Tác giả: Thomas Hehre, Philip Klunzinger, Bernard Deppmeier, William Ohlinger, Warren Hehre
Xuất bản: United States: Journal of chemical information and modeling , 2025
Bộ sưu tập: NCBI
ddc:  133.5266
 
Structural Insight into the Inactive/Active States of 5-HT1AR and Molecular Mechanisms of Electric Fields in Modulating 5-HT1AR
Tác giả: Lulu Guan, Bote Qi, Jingwang Tan, Yukang Chen, Yunxiang Sun, Qingwen Zhang, Yu Zou
Xuất bản: United States: Journal of chemical information and modeling , 2025
Bộ sưu tập: NCBI
ddc:  572.5668
 
Dynamic Electronic Structure Fluctuations in the De Novo Peptide ACC-Dimer Revealed by First-Principles Theory and Machi...
Tác giả: Peter Mastracco, Luke Nambi Mohanam, Giacomo Nagaro, Sangram Prusty, Younghoon Oh, Ruqian Wu, Qiang Cui, Allon I Hochbaum, Stacy M Copp, Sahar Sharifzadeh
Xuất bản: United States: Journal of chemical information and modeling , 2025
Bộ sưu tập: NCBI
ddc:  594.38
 
Computational discovery of novel PI3KC2α inhibitors using structure-based pharmacophore modeling, machine learning and molecular dynamic simulation
Tác giả: Bana Katrib, Mohammed Abadleh, Ahmed Adel, Safa Daoud, Mutasem Taha
Xuất bản: United States: Journal of molecular graphics & modelling , 2025
Bộ sưu tập: NCBI
ddc:  497.922
 
Interaction of Avapritinib with Congo Red in Pancreatic Cancer Cells: Molecular Modeling and Biophysical Studies
Tác giả: Małgorzata Lasota, Daniel Jankowski, Anna Wiśniewska, Łukasz Szeleszczuk, Anna Misterka-Kozaka, Marta Kaczor-Kamińska, Marta Zarzycka, Maksym Patena, Tomasz Brzozowski
Xuất bản: Switzerland: International journal of molecular sciences , 2025
Bộ sưu tập: NCBI
ddc:  338.883
 
Molecular dynamics modeling of different conformations of beta-glucan, molecular docking with dectin-1, and the effects on macrophages
Tác giả: Rui Huo, Wuhanqimuge, Meili Zhang, Minjun Sun, Ying Miao
Xuất bản: Netherlands: International journal of biological macromolecules , 2025
Bộ sưu tập: NCBI
ddc:  523.019
 
Molecular modeling of cellulose tosylate immobilized α-amylases: An in silico case study through MD simulation and refinement
Tác giả: Nitin Kumar Verma, Neera Raghav
Xuất bản: Netherlands: International journal of biological macromolecules , 2025
Bộ sưu tập: NCBI
ddc:  523.019
 
Pharmacophore modeling, 2D-QSAR, molecular docking and ADME studies for the discovery of inhibitors of PBP2a in MRSA
Tác giả: Fredrick Mutie Musila, Peris Wanza Amwayi, Grace Wairimu Gitau, James Munyao Kingoo, Dickson Bennet Kinyanyi, Patrisio Njiru Njeru
Xuất bản: England: Journal of biomolecular structure & dynamics , 2025
Bộ sưu tập: NCBI
ddc:  643.7
 
Generation and Characterization of Human iPSC-Derived Astrocytes with Potential for Modeling X-Linked Adrenoleukodystrophy Phenotypes
Tác giả: Navtej Kaur, Jaspreet Singh
Xuất bản: Switzerland: International journal of molecular sciences , 2025
Bộ sưu tập: NCBI
ddc:  020.601
 
A Computational Approach to Predictive Modeling Using Connection-Based Topological Descriptors: Applications in Coumarin Anti-Cancer Drug Properties
Tác giả: Sakander Hayat, Suha Wazzan
Xuất bản: Switzerland: International journal of molecular sciences , 2025
Bộ sưu tập: NCBI
ddc:  372.475
 

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