Sökresultat - "Molecular dynamics"

Application of temperature-dependent and steered molecular dynamics simulation to screen anti-dengue compounds against Marburg virus.

Rabaan AA; Molecular Diagnostic Laboratory, Johns Hopkins Aramco Healthcare, Dhahran, Saudi Arabia.; College of Medicine, Alfaisal University, Riyadh, Saudi Arabia.; Department of Public Health and Nutrition, The University of Haripur, Haripur, Pakistan., Almansour ZH; Biological Science Department, College of Science, King Faisal University, Hofuf, Saudi Arabia., Al Bshabshe A; Adult critical care Department of Medicine, Division of adult critical care, College of Medicine, King Khalid University, Abha, Saudi Arabia., Halwani MA; Department of Medical Microbiology, Faculty of Medicine, Al Baha University, Saudi Arabia., Al-Subaie MF; College of Medicine, Alfaisal University, Riyadh, Saudi Arabia.; Research Center, Dr. Sulaiman Alhabib Medical Group, Riyadh, Saudi Arabia., Al Kaabi NA; College of Medicine and Health Science, Khalifa University, Abu Dhabi, United Arab Emirates.; Sheikh Khalifa Medical City, Abu Dhabi Health Services Company (SEHA), Abu Dhabi, United Arab Emirates., Alshamrani SA; Department of Clinical Laboratory Sciences, College of Applied Medical Sciences, Najran University, Najran, Saudi Arabia., Alshehri AA; Department of Clinical Laboratory Sciences, College of Applied Medical Sciences, Najran University, Najran, Saudi Arabia., Nahari MH; Department of Clinical Laboratory Sciences, College of Applied Medical Sciences, Najran University, Najran, Saudi Arabia., Alqahtani AS; Department of Medical Laboratory Sciences, Faculty of Applied Medical Sciences, King Khalid University, Abha, Saudi Arabia., Alhajri M; Department of Internal Medicine, College of Medicine, Imam Abdulrahman Bin Faisal University, Dammam, Saudi Arabia., Alissa M; Department of Medical Laboratory, College of Applied Medical Sciences, Prince Sattam bin Abdulaziz University, Al-Kharj, Saudi Arabia.

Journal Article , 2025

Hidden GPCR structural transitions addressed by multiple walker supervised molecular dynamics (mwSuMD).

Deganutti G; Centre for Health and Life Sciences, Coventry University, Coventry, United Kingdom., Pipito L; Centre for Health and Life Sciences, Coventry University, Coventry, United Kingdom., Rujan RM; Centre for Health and Life Sciences, Coventry University, Coventry, United Kingdom., Weizmann T; Centre for Health and Life Sciences, Coventry University, Coventry, United Kingdom., Griffin P; Centre for Health and Life Sciences, Coventry University, Coventry, United Kingdom., Ciancetta A; Dipartimento di Scienze Chimiche, Farmaceutiche ed Agrarie, University of Ferrara, Ferrara, Italy., Moro S; Molecular Modeling Section (MMS), Dipartimento di Scienze del Farmaco, University of Padua via Marzolo, Padova, Italy., Reynolds CA; Centre for Health and Life Sciences, Coventry University, Coventry, United Kingdom.; School of Life Sciences, University of Essex, Wivenhoe Park, Colchester, United Kingdom.

Journal Article , 2025

Investigation of binding mechanisms between bovine serum albumin and flutamide using multispectral techniques and molecular dynamics simulations.

Li N; School of Food Science and Engineering, Yangzhou University, Yangzhou 225127, China; Yangzhou Engineering Research Center of Food Intelligent Packaging and Preservation Technology, Yangzhou University, Yangzhou 225127, China., Bian C; School of Food Science and Engineering, Yangzhou University, Yangzhou 225127, China; Yangzhou Engineering Research Center of Food Intelligent Packaging and Preservation Technology, Yangzhou University, Yangzhou 225127, China., Guo J; School of Health Science and Engineering, University of Shanghai for Science and Technology, Shanghai 200093, China., Gao Y; National Equipment New Material & Technology (Jiangsu) Co., Ltd. Suzhou 215000, China., Hu Q; School of Food Science and Engineering, Yangzhou University, Yangzhou 225127, China; Yangzhou Engineering Research Center of Food Intelligent Packaging and Preservation Technology, Yangzhou University, Yangzhou 225127, China., Yang Z; School of Food Science and Engineering, Yangzhou University, Yangzhou 225127, China; Yangzhou Engineering Research Center of Food Intelligent Packaging and Preservation Technology, Yangzhou University, Yangzhou 225127, China., Xiao L; School of Food Science and Engineering, Yangzhou University, Yangzhou 225127, China; Yangzhou Engineering Research Center of Food Intelligent Packaging and Preservation Technology, Yangzhou University, Yangzhou 225127, China. Electronic address: lxxiao@yzu.edu.cn., Guan T; School of Food Science and Engineering, Yangzhou University, Yangzhou 225127, China; Yangzhou Engineering Research Center of Food Intelligent Packaging and Preservation Technology, Yangzhou University, Yangzhou 225127, China. Electronic address: guantz@yzu.edu.cn.

Journal Article , 2025

Interaction mechanisms between α-glucosidase and procyanidin dimers with different galloyl moiety: Multi-spectral analysis and molecular dynamics simulation.

Wang M; School of Biological and Chemical Engineering, NingboTech University, Ningbo 315100, China., Guo W; School of Biological and Chemical Engineering, NingboTech University, Ningbo 315100, China; College of Chemical & Biological Engineering, Zhejiang University, Hangzhou 310058, China., Lv J; Xianghu Laboratory, Hangzhou 311231, China., Zhu Y; Zhejiang University Zhongyuan Institute, Zhengzhou 450001, China., Ke Z; School of Biological and Chemical Engineering, NingboTech University, Ningbo 315100, China. Electronic address: kezj@nbt.edu.cn., Mao H; School of Biological and Chemical Engineering, NingboTech University, Ningbo 315100, China., Qi L; School of Biological and Chemical Engineering, NingboTech University, Ningbo 315100, China. Electronic address: qll@nbt.edu.cn., Wang J; School of Biological and Chemical Engineering, NingboTech University, Ningbo 315100, China. Electronic address: wjb@nbt.edu.cn.

Journal Article , 2025

Deciphering Ca ²⁺ permeation and valence selectivity in Ca V 1: Molecular dynamics simulations reveal the three-ion knock-on mechanism.

Xue L; Center for Quantitative Biology, Peking-Tsinghua Center for Life Sciences, Academy for Advanced Interdisciplinary Studies, Peking University, Beijing 100871, China., Yan N; School of Life Sciences, State Key Laboratory of Membrane Biology, Beijing Frontier Research Center for Biological Structures, Tsinghua-Peking Joint Center for Life Sciences, Tsinghua University, Beijing 100084, China.; Institute of Bio-Architecture and Bio-Interactions, Shenzhen Medical Academy of Research and Translation, Shenzhen, Guangdong 518107, China.; Institute of Chemical Biology, Shenzhen Bay Laboratory, Shenzhen, Guangdong 518132, China., Song C; Center for Quantitative Biology, Peking-Tsinghua Center for Life Sciences, Academy for Advanced Interdisciplinary Studies, Peking University, Beijing 100871, China.

Journal Article , 2025

Utilizing the drug repurposing strategy on current drugs: new leads for peptic ulcers via biochemical and biomolecular dynamics studies.

Khan M; Natural and Medical Sciences Research Center, University of Nizwa, Nizwa, Sultanate of Oman.; Department of Biochemistry, University of Malakand, Totakan, Pakistan., Nizamani A; Muhammad Medical College, Ibn-e-Sina University, Mirpurkhas, Sindh, Pakistan., Shah L; Department of Biochemistry, Hazara University Mansehra, Mansehra,Pakistan., Ullah I; Department of Biochemistry, Hazara University Mansehra, Mansehra,Pakistan., Waqas M; Natural and Medical Sciences Research Center, University of Nizwa, Nizwa, Sultanate of Oman., Halim SA; Natural and Medical Sciences Research Center, University of Nizwa, Nizwa, Sultanate of Oman., Ataya FS; Department of Biochemistry, College of Science, King Saud University, Riyadh, Saudi Arabia., Elgazzar AM; Department of Veterinary Forensic Medicine and Toxicology, Faculty of Veterinary Medicine, Alexandria University, Alexandria, Egypt.; Department of Experimental Pathology and Tumor Biology, Nagoya City University Graduate School of Medical Sciences, Nagoya, Japan., Batiha GE; Department of Pharmacology and Therapeutics, Faculty of Veterinary Medicine, Damanhour University, Damanhour, Egypt., Khan A; Natural and Medical Sciences Research Center, University of Nizwa, Nizwa, Sultanate of Oman., Al-Harrasi A; Natural and Medical Sciences Research Center, University of Nizwa, Nizwa, Sultanate of Oman.

Journal Article , 2025

Investigating the unbinding mechanisms and kinetics of MmpL3 inhibitors: A computational study.

Zhao L; Faculty of Applied Sciences, Macao Polytechnic University, Macao, China., Ma X; Faculty of Applied Sciences, Macao Polytechnic University, Macao, China., Liu B; Faculty of Applied Sciences, Macao Polytechnic University, Macao, China., Yao X; Faculty of Applied Sciences, Macao Polytechnic University, Macao, China., Liu H; Faculty of Applied Sciences, Macao Polytechnic University, Macao, China., Zhang Q; Faculty of Applied Sciences, Macao Polytechnic University, Macao, China.

Journal Article , 2025

A Computational Approach to Characterize the Protein S-Mer Tyrosine Kinase (PROS1-MERTK) Protein-Protein Interaction Dynamics.

Djulbegovic MB; Wills Eye Hospital, Thomas Jefferson University, Philadelphia, PA, USA., Gonzalez DJT; Hamilton Eye Institute, University of Tennessee Science Center, Memphis, TN, USA., Laratelli L; Atlantico Software, Miami Beach, FL, USA., Antonietti M; Bascom Palmer Eye Institute, University of Miami, Miami, FL, USA., Uversky VN; Department of Molecular Medicine and USF Health Byrd Alzheimer's Research Institute, Morsani College of Medicine, University of South Florida, Tampa, FL, 33612, USA., Shields CL; Wills Eye Hospital, Thomas Jefferson University, Philadelphia, PA, USA.; Ocular Oncology Service, Wills Eye Hospital, Thomas Jefferson University, Philadelphia, PA, USA., Karp CL; Bascom Palmer Eye Institute, University of Miami, Miami, FL, USA. ckarp@med.miami.edu.

Journal Article , 2025

Interaction of novel N-acridine thiosemicarbazones with lipid membrane: NMR and molecular dynamics simulations.

Koshman VE; Institute of Chemical Kinetics and Combustion, Institutskaya St., 3, 630090, Novosibirsk, Russia., Dmitriev AA; Institute of Chemical Kinetics and Combustion, Institutskaya St., 3, 630090, Novosibirsk, Russia., Timoshnikov VA; Institute of Chemical Kinetics and Combustion, Institutskaya St., 3, 630090, Novosibirsk, Russia., Arkhipova AS; Institute of Chemical Kinetics and Combustion, Institutskaya St., 3, 630090, Novosibirsk, Russia., Selyutina OY; Institute of Chemical Kinetics and Combustion, Institutskaya St., 3, 630090, Novosibirsk, Russia; Institute of Solid State Chemistry and Mechanochemistry, Kutateladze St., 18, 630128, Novosibirsk, Russia. Electronic address: olga.gluschenko@gmail.com., Polyakov NE; Institute of Chemical Kinetics and Combustion, Institutskaya St., 3, 630090, Novosibirsk, Russia; Institute of Solid State Chemistry and Mechanochemistry, Kutateladze St., 18, 630128, Novosibirsk, Russia.

Journal Article , 2025

Computational screening of natural products as tryptophan 2,3-dioxygenase inhibitors: Insights from CNN-based QSAR, molecular docking, ADMET, and molecular dynamics simulations.

Boulaamane Y; Laboratory of Innovative Technologies, National School of Applied Sciences of Tangier, Abdelmalek Essaadi University, Tetouan, Morocco. Electronic address: boulaamane.yassir@etu.uae.ac.ma., Bolivar Avila S Jr; Institute of Chemistry Rosario (IQUIR, CONICET-UNR) and Faculty of Biochemical and Pharmaceutical Sciences, National University of Rosario, Rosario, Santa Fe, S2002LRK, Argentina., Hurtado JR; National University of Central Buenos Aires Province, Center for Veterinary Research (CIVETAN), Tandil-Argentina, Argentina., Touati I; Laboratory of Innovative Technologies, National School of Applied Sciences of Tangier, Abdelmalek Essaadi University, Tetouan, Morocco., Sadoq BE; Laboratory of Innovative Technologies, National School of Applied Sciences of Tangier, Abdelmalek Essaadi University, Tetouan, Morocco., Al-Mutairi AA; Department of Chemistry, College of Science, Imam Mohammad Ibn Saud Islamic University (IMSIU), Riyadh, 11623, Saudi Arabia., Irfan A; Department of Chemistry, Government College University Faisalabad, Faisalabad, 38000, Pakistan. Electronic address: raialiirfan@gmail.com., Al-Hussain SA; Department of Chemistry, College of Science, Imam Mohammad Ibn Saud Islamic University (IMSIU), Riyadh, 11623, Saudi Arabia., Maurady A; Laboratory of Innovative Technologies, National School of Applied Sciences of Tangier, Abdelmalek Essaadi University, Tetouan, Morocco; Faculty of Sciences and Techniques of Tangier, Abdelmalek Essaadi University, Tetouan, Morocco., Zaki MEA; Department of Chemistry, College of Science, Imam Mohammad Ibn Saud Islamic University (IMSIU), Riyadh, 11623, Saudi Arabia. Electronic address: mezaki@imamu.edu.sa.

Journal Article , 2025

Influence of Radial Variations in Biochemical Concentrations in Collagen Type and Water on Mechanical Stability of Annulus Fibrosus' Collagen-Hyaluronan Interfaces at Nanoscale: A Molecular Dynamics Investigation.

Bhattacharya S; Department of Mechanical Engineering, Indian Institute of Technology Delhi, New Delhi 110016, India., Dubey DK; Department of Mechanical Engineering, Indian Institute of Technology Delhi, Hauz Khas, New Delhi 110016, India.

Journal Article , 2025

Active binding mechanism to superoxide dismutase and toxicological implication for environmentally prevalent phthalates and their hydrolytic products: Coupling in vitro bioassay with molecular dynamics simulation.

Fan X; State Key Laboratory of Soil and Sustainable Agriculture, Institute of Soil Science, Chinese Academy of Sciences, Nanjing 210008, PR China; University of the Chinese Academy of Sciences, Beijing 100049, PR China., Gu C; State Key Laboratory of Soil and Sustainable Agriculture, Institute of Soil Science, Chinese Academy of Sciences, Nanjing 210008, PR China; University of the Chinese Academy of Sciences, Beijing 100049, PR China. Electronic address: cggu@issas.ac.cn., Gao Z; State Key Laboratory of Soil and Sustainable Agriculture, Institute of Soil Science, Chinese Academy of Sciences, Nanjing 210008, PR China; University of the Chinese Academy of Sciences, Beijing 100049, PR China., Shen L; State Key Laboratory of Soil and Sustainable Agriculture, Institute of Soil Science, Chinese Academy of Sciences, Nanjing 210008, PR China; University of the Chinese Academy of Sciences, Beijing 100049, PR China., Yang X; State Key Laboratory of Soil and Sustainable Agriculture, Institute of Soil Science, Chinese Academy of Sciences, Nanjing 210008, PR China; University of the Chinese Academy of Sciences, Beijing 100049, PR China., Song Y; State Key Laboratory of Soil and Sustainable Agriculture, Institute of Soil Science, Chinese Academy of Sciences, Nanjing 210008, PR China; University of the Chinese Academy of Sciences, Beijing 100049, PR China., Bian Y; State Key Laboratory of Soil and Sustainable Agriculture, Institute of Soil Science, Chinese Academy of Sciences, Nanjing 210008, PR China; University of the Chinese Academy of Sciences, Beijing 100049, PR China., Xu Q; Soochow University, Suzhou 215123, PR China., Wang F; State Key Laboratory of Soil and Sustainable Agriculture, Institute of Soil Science, Chinese Academy of Sciences, Nanjing 210008, PR China; University of the Chinese Academy of Sciences, Beijing 100049, PR China., Jiang X; State Key Laboratory of Soil and Sustainable Agriculture, Institute of Soil Science, Chinese Academy of Sciences, Nanjing 210008, PR China; University of the Chinese Academy of Sciences, Beijing 100049, PR China.

Journal Article , 2025

Potential P-glycoprotein (P-gp) inhibitors from SuperDRUG2 database toward reversing multidrug resistance in cancer treatment: Database mining, molecular dynamics, and binding energy estimations.

Abdeljawaad KAA; Computational Chemistry Laboratory, Chemistry Department, Faculty of Science, Minia University, Minia, 61519, Egypt; Academy of Scientific Research & Technology (ASRT), 101 El-Kasr Alaini Street, Cairo, 4262104, Egypt; Frank Laboratory of Neutron Physics, Department of Raman Spectroscopy, Joint Institute for Nuclear Research, Dubna, 141980, Russia. Electronic address: kh.abdeljawaad@compchem.net., Abdelrahman AHM; Computational Chemistry Laboratory, Chemistry Department, Faculty of Science, Minia University, Minia, 61519, Egypt. Electronic address: a.abdelrahman@compchem.net., Sidhom PA; Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Tanta University, Tanta, 31527, Egypt. Electronic address: peter.ayoub@pharm.tanta.edu.eg., Tallima H; Department of Chemistry, The American University in Cairo, New Cairo, 11835, Egypt. Electronic address: htallima@aucegypt.edu., Shoeib T; Department of Chemistry, The American University in Cairo, New Cairo, 11835, Egypt. Electronic address: t.shoeib@aucegypt.edu., Mekhemer GAH; Computational Chemistry Laboratory, Chemistry Department, Faculty of Science, Minia University, Minia, 61519, Egypt. Electronic address: gmekhemer@mu.edu.eg., Sayed SRM; Department of Botany and Microbiology, College of Science, King Saud University, P.O. Box 2455, Riyadh, 11451, Saudi Arabia. Electronic address: shmohamed@ksu.edu.sa., El-Tayeb MA; Department of Botany and Microbiology, College of Science, King Saud University, P.O. Box 2455, Riyadh, 11451, Saudi Arabia. Electronic address: mali5@ksu.edu.sa., Hegazy MF; Department of Pharmaceutical Biology, Institute of Pharmaceutical and Biomedical Sciences, Johannes Gutenberg University, Staudinger Weg 5, Mainz, 55128, Germany. Electronic address: elamir77@yahoo.com., Ibrahim MAA; Computational Chemistry Laboratory, Chemistry Department, Faculty of Science, Minia University, Minia, 61519, Egypt; Department of Engineering, College of Engineering and Technology, University of Technology and Applied Sciences, Nizwa 611, Oman; School of Health Sciences, University of KwaZulu-Natal, Westville Campus, Durban, 4000, South Africa. Electronic address: m.ibrahim@compchem.net.

Journal Article , 2025

Effect of metal ions in Baijiu on cluster formation of water, ethanol, acetic acid and ethyl acetate molecules: Molecular dynamics and density functional theory studies.

Manjiao C; School of Mechanical Engineering, Sichuan University of Science & Engineering, Zigong, 643000, China; Sichuan University of Science & Engineering, Liquor Brewing Biotechnology and Application Key Laboratory of Sichuan Province, Yibin, 644000, China. Electronic address: mj-chen@suse.edu.cn., Qianxi J; School of Mechanical Engineering, Sichuan University of Science & Engineering, Zigong, 643000, China., Jinlong Y; Organic Fluorine Material Key Laboratory of Sichuan Province, Zhonghao Chenguang Chemical Industry Research Institute Co., Ltd, Zigong, 643201, China., Zhoujun L; Organic Fluorine Material Key Laboratory of Sichuan Province, Zhonghao Chenguang Chemical Industry Research Institute Co., Ltd, Zigong, 643201, China., Xinjun H; School of Mechanical Engineering, Sichuan University of Science & Engineering, Zigong, 643000, China., Jianping T; School of Mechanical Engineering, Sichuan University of Science & Engineering, Zigong, 643000, China.

Journal Article , 2025

Revealing the mechanism of two rimantadine derivatives inhibiting Aβ aggregation and destabilizing Aβ protofibrils by molecular dynamics simulation.

Zhang J; State Key Laboratory of Chemical Engineering, School of Chemical Engineering and Technology, Tianjin University, Tianjin 300072, PR China., Yang Y; State Key Laboratory of Chinese Medicine Modernization, Tianjin University of Traditional Chinese Medicine, Tianjin 301617, PR China., Zhang C; State Key Laboratory of Chinese Medicine Modernization, Tianjin University of Traditional Chinese Medicine, Tianjin 301617, PR China. Electronic address: zhangchengyu_ok@126.com., Wang Y; State Key Laboratory of Chinese Medicine Modernization, Tianjin University of Traditional Chinese Medicine, Tianjin 301617, PR China., Su R; State Key Laboratory of Chemical Engineering, School of Chemical Engineering and Technology, Tianjin University, Tianjin 300072, PR China; Collaborative Innovation Centre of Chemical Science and Engineering (Tianjin), Tianjin 300072, PR China; Tianjin Key Laboratory of Membrane Science and Desalination Technology, Tianjin University, Tianjin 300072, PR China., Qi W; State Key Laboratory of Chemical Engineering, School of Chemical Engineering and Technology, Tianjin University, Tianjin 300072, PR China; Collaborative Innovation Centre of Chemical Science and Engineering (Tianjin), Tianjin 300072, PR China; Tianjin Key Laboratory of Membrane Science and Desalination Technology, Tianjin University, Tianjin 300072, PR China. Electronic address: qiwei@tju.edu.cn.

Journal Article , 2025

Assessment of dynamic removal mechanism of non-steroidal anti-inflammatory biomolecules in the aqueous environments by a novel covalent organic framework.

Pourmand S; Department of Chemical Engineering, Faculty of Chemical and Petroleum Engineering, University of Tabriz, Tabriz, Iran., Zareei S; Department of Cell & Molecular Biology, Faculty of Biological Sciences, Kharazmi University, Tehran, Iran., Pourmand M; Department of Chemical Engineering, Mahshahr Branch, Islamic Azad University, Mahshahr, Iran., Majidi S; Department of Chemical Engineering, Faculty of Chemical and Petroleum Engineering, University of Tabriz, Tabriz, Iran., Erfan-Niya H; Department of Chemical Engineering, Faculty of Chemical and Petroleum Engineering, University of Tabriz, Tabriz, Iran. Electronic address: herfan@tabrizu.ac.ir.

Journal Article , 2025

Discovery and characterization of novel FAK inhibitors for breast cancer therapy via hybrid virtual screening, biological evaluation and molecular dynamics simulations.

Chi X; Affiliated Yongkang First People's Hospital and School of Pharmaceutical Sciences, Hangzhou Medical College, Hangzhou 310058, PR China; Center of Safety Evaluation and Research, Hangzhou Medical College, Hangzhou 310053, PR China., Chen R; Affiliated Yongkang First People's Hospital and School of Pharmaceutical Sciences, Hangzhou Medical College, Hangzhou 310058, PR China; School of Pharmacy, Hangzhou Medical College, Hangzhou 310058, PR China., Chen R; College of Pharmaceutical Sciences, Zhejiang University, Hangzhou 310058, PR China., Xu Y; College of Pharmaceutical Sciences, Zhejiang University, Hangzhou 310058, PR China., Deng Y; Affiliated Yongkang First People's Hospital and School of Pharmaceutical Sciences, Hangzhou Medical College, Hangzhou 310058, PR China; Center of Safety Evaluation and Research, Hangzhou Medical College, Hangzhou 310053, PR China., Yang X; College of Pharmaceutical Sciences, Zhejiang University, Hangzhou 310058, PR China; College of Pharmaceutical Sciences, Zhejiang University of Technology, Hangzhou 310014, PR China., Pan Z; College of Pharmaceutical Sciences, Zhejiang University, Hangzhou 310058, PR China., Xu X; Affiliated Yongkang First People's Hospital and School of Pharmaceutical Sciences, Hangzhou Medical College, Hangzhou 310058, PR China; School of Pharmaceutical Sciences, Wenzhou Medical University, Wenzhou 325035, PR China., Pan Y; Affiliated Yongkang First People's Hospital and School of Pharmaceutical Sciences, Hangzhou Medical College, Hangzhou 310058, PR China; Center of Safety Evaluation and Research, Hangzhou Medical College, Hangzhou 310053, PR China., Li Q; School of Pharmacy, Hangzhou Medical College, Hangzhou 310058, PR China. Electronic address: liqin@zjams.com.cn., Zhou P; Affiliated Yongkang First People's Hospital and School of Pharmaceutical Sciences, Hangzhou Medical College, Hangzhou 310058, PR China. Electronic address: drpengzhou@163.com., Huang W; Affiliated Yongkang First People's Hospital and School of Pharmaceutical Sciences, Hangzhou Medical College, Hangzhou 310058, PR China; Center of Safety Evaluation and Research, Hangzhou Medical College, Hangzhou 310053, PR China. Electronic address: hwh@hmc.edu.cn.

Journal Article , 2025

Destabilisation of Alzheimer's amyloid-β protofibrils by Baicalein: mechanistic insights from all-atom molecular dynamics simulations.

Choudhury S; Department of Chemical Engineering, Indian Institute of Technology Guwahati, Guwahati, 781039, Assam, India., Dasmahapatra AK; Department of Chemical Engineering, Indian Institute of Technology Guwahati, Guwahati, 781039, Assam, India. akdm@iitg.ac.in.; Centre for Nanotechnology, Indian Institute of Technology Guwahati, Guwahati, 781039, Assam, India. akdm@iitg.ac.in.

Journal Article , 2025

Identification of potential NUDT5 inhibitors from marine bacterial natural compounds via molecular dynamics and free energy landscape analysis.

Dubey A; Department of Pharmacology, Saveetha Dental College, and Hospitals, Saveetha Institute of Medical and Technical Sciences, Saveetha University, Chennai, Tamil Nādu, 600077, India.; Department of Computational Chemistry and Drug Discovery Division, Quanta Calculus, Greater Noida, 201310, India., Alanazi AM; Pharmaceutical Biotechnology Laboratory, Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, Riyadh, Saudi Arabia., Bhardwaj R; Department of Chemistry, Poona College, Savitribai Phule Pune University, Pune, India. bhardwajrima08@gmail.com., Ragusa A; Institute of Nanotechnology, CNR-Nanotec, Via Monteroni, 73100, Lecce, Italy. a.ragusa@unilink.it.; Department of Life Sciences, Health and Health Professions, Link Campus University, Via del Casale Di San Pio V 44, 00165, Rome, Italy. a.ragusa@unilink.it.

Journal Article , 2025

Insights into amyloid-β misfolding: The impact of histidine tautomerism and Au(111) surfaces through MD simulations and 2DIR spectroscopy.

Parida R; Department of Chemistry, Sungkyunkwan University, Suwon 16419, Republic of Korea., Rafiq F; Department of Chemistry, Sungkyunkwan University, Suwon 16419, Republic of Korea., Chatterjee S; Department of Chemistry, Sungkyunkwan University, Suwon 16419, Republic of Korea., Salimi A; Department of Chemistry, Sungkyunkwan University, Suwon 16419, Republic of Korea., Lee JY; Department of Chemistry, Sungkyunkwan University, Suwon 16419, Republic of Korea. Electronic address: jinylee@skku.edu.

Journal Article , 2025