Results 21 to 30 of about 452,634 (352)

Adaptive GPU-accelerated force calculation for interactive rigid molecular docking using haptics [PDF]

, 2015
Molecular docking systems model and simulate in silico the interactions of intermolecular binding. Haptics-assisted docking enables the user to interact with the simulation via their sense of touch but a stringent time constraint on the computation of ...
Anthopoulos, Anthopoulos, Bayazit, Berman, Bivall, Bivall, Bolopion, Brooks, Brooks, Daunay, Duriez, Eisenstein, Ellis, Fang, Férey, Georgios Iakovou, Hou, Humphrey, Iakovou, Lai-Yuen, Lee, Minsky, Moitessier, Molza, Morris, Nagata, Ouhyoung, Pattabiraman, Persson, Ricci, Rizzo, Schmid, Schuttelkopf, Shimoga, Sourina, Stephen D. Laycock, Steven Hayward, Stocks, Stocks, Subasi, Subasi, van der Spoel, Weiner, Wollacott, Yuriev, Zonta   +45 more
core   +1 more source

Regioselectivity of CYP2B6: homology modeling, molecular dynamics simulation, docking [PDF]

Journal of Molecular Modeling, 2002
Human cytochrome P450 (CYP) 2B6 activates the anticancer prodrug cyclophosphamide (CPA) by 4-hydroxylation. In contrast, the same enzyme catalyzes N-deethylation of a structural isomer, the prodrug ifos-famide (IFA) thus causing severe adverse drug effects.
Bathelt, Christine, Schmid, Rolf D., Pleiss, Jürgen   +2 more
openaire   +5 more sources

Evaluation of experimental, computational, molecular docking and dynamic simulation of flucytosine

Journal of Biomolecular Structure and Dynamics, 2022
Flucytosine (5-fluorocytosine), a fluorine derivative of pyrimidine, has been studied both experimentally and quantum chemically. To obtain the optimized structure, vibrational frequencies and other various parameters, the B3LYP method with a 6-311++G(d,p) basis set was used.
Neha Agarwal, Aysha Fatima, Prabuddha Bhattacharya, S. Muthu, Himanshu Arora, Nazia Siddiqui, Saleem Javed   +6 more
openaire   +2 more sources

Identification of 1, 2, 4-Triazine and Its Derivatives Against Lanosterol 14-Demethylase (CYP51) Property of Candida albicans: Influence on the Development of New Antifungal Therapeutic Strategies

Frontiers in Medical Technology, 2022
This research aims to find out whether the 1, 2, 4-triazine and its derivatives have antifungal effects and can protect humans from infection with Candida albicans.
Abhishek Kumar Verma, Aarfah Majid, Md. Shahadat Hossain, SK. Faisal Ahmed, Mohammad Ashid, Ali Asger Bhojiya, Sudhir K. Upadhyay, Naveen Kumar Vishvakarma, Mudassir Alam   +8 more
doaj   +1 more source

In Silico Molecular Docking and Simulation Studies of Protein HBx Involved in the Pathogenesis of Hepatitis B Virus-HBV

Molecules, 2022
Current drug discovery involves finding leading drug candidates for further development. New scientific approaches include molecular docking, ADMET studies, and molecular dynamic simulation to determine targets and lead compounds.
Ibrahim Ahmed Shaikh, Uday M. Muddapur, Krithika C, Shrikanth Badiger, Madhura Kulkarni, Mater H. Mahnashi, Saleh A. Alshamrani, Mohammed A. Huneif, Sunil S. More, Aejaz Abdullatif Khan, S. M. Shakeel Iqubal   +10 more
doaj   +1 more source

A combined computational-experimental approach to define the structural origin of antibody recognition of sialyl-Tn, a tumor-associated carbohydrate antigen. [PDF]

, 2018
Anti-carbohydrate monoclonal antibodies (mAbs) hold great promise as cancer therapeutics and diagnostics. However, their specificity can be mixed, and detailed characterization is problematic, because antibody-glycan complexes are challenging to ...
Amon, Ron, Chen, Xi, Fleishman, Sarel J, Glushka, John N, Grant, Oliver C, Leviatan Ben-Arye, Shani, Makeneni, Spandana, Marshanski, Tal, Nivedha, Anita K, Norn, Christoffer, Padler-Karavani, Vered, Woods, Robert J, Yu, Hai   +12 more
core   +2 more sources

Computational structure‐based drug design: Predicting target flexibility [PDF]

, 2018
The role of molecular modeling in drug design has experienced a significant revamp in the last decade. The increase in computational resources and molecular models, along with software developments, is finally introducing a competitive advantage in early
Ding X., Dreher J., Khago D., Li Y., Samuel G.   +4 more
core   +2 more sources

Study of the binding mechanism of aptamer to palytoxin by docking and molecular simulation [PDF]

Scientific Reports, 2019
AbstractThis paper provides a feasible model for molecular structure analysis and interaction mechanism of aptamer and micromolecule. In this study, modeling and dynamic simulation of ssDNA aptamer (P-18S2) and target (Palytoxin, PTX) were performed separately.
Bo Hu, Rong Zhou, Zhengang Li, Shengqun Ouyang, Zhen Li, Wei Hu, Lianghua Wang, Binghua Jiao   +7 more
openaire   +3 more sources

Sampling of conformational ensemble for virtual screening using molecular dynamics simulations and normal mode analysis [PDF]

, 2015
Aim: Molecular dynamics simulations and normal mode analysis are well-established approaches to generate receptor conformational ensembles (RCEs) for ligand docking and virtual screening.
David Perahia, Divij Goyal, Gautier Moroy, Karen Druart, Maria A Miteva, Miteva MA, Olivier Sperandio, Saurabh Khemka, Shakti Rielland, Trott O, Xu X   +10 more
core   +4 more sources

Insilico study of stigmasterol extracted from pluchea indica as antiferility in men [PDF]

, 2023
Docking is a method to predict the strength of the interaction between the receptor and the ligand based on the binding affinity value. The docking carried out in this study is a specific docking with a grid box imitating the bond between AR and ...
Fatmawati, Diani, Nurrohman, Endrik, Nuryady, Moh., Susetyarini, Eko, Zainul, Rahadian   +4 more
core   +1 more source