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108 results on '"MD simulations"'

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1. Computational investigation on the anti-tuberculosis potential of novel thiazinane derivatives.

2. Polyphenolic metacyclophane as a radical scavenger for therapeutic activation: a computational study.

3. DFT Studies and Acetylcholinesterase Inhibition Capacity Analysis of an Adamantane-Isothiourea Derivative via Docking and MD Calculations.

4. Design, synthesis, docking, MD simulations, and anti-proliferative evaluation of thieno[2,3-d]pyrimidine derivatives as new EGFR inhibitors.

5. Kinetics of substitutional Xe and self-interstitial Mo in γ U–10Mo: a molecular dynamic study.

6. Solvation Effects, Reactivity Studies and Molecular Dynamics of Two Phosphonic Acids – Theoretical Investigation.

7. Spectroscopic, Docking and MD Simulation Analysis of an Adamantane Derivative with Solvation Effects in Different Solvents.

8. Dynamic and structural properties of porcine serum albumins.

9. How ractopamine binds to bovine serum albumin at the drug site 1.

10. Design of 2-amino-6-methyl-pyrimidine benzoic acids as ATP competitive casein kinase-2 (CK2) inhibitors using structure- and fragment-based design, docking and molecular dynamic simulation studies.

11. Conformational, Reactivity Analysis, Wavefunction-Based Properties, Molecular Docking and Simulations of a Benzamide Derivative with Potential Antitumor Activity-DFT and MD Simulations.

12. Spectroscopic, Solvation Effects and MD Simulation of an Adamantane-Carbohydrazide Derivative, a Potential Antiviral Agent.

13. Corrosion inhibition abilities of phytochemicals: a combined computational studies.

14. DFT Conformational, Wavefunction Based Reactivity Analysis, Docking and MD Simulations of a Carboxamide Derivative with Potential Anticancer Activity.

15. Molecular dynamics simulation studies on tensile mechanical properties of zirconium nanowire: effect of temperature, diameter, and strain rate.

16. Two novel Schiff bases derived from 3-amino-1,2,4-triazole as corrosion inhibitors for carbon steel pipelines during acidizing treatment of oil wells: Laboratory and theoretical studies.

17. In-silico natural product database mining for novel neuropilin-1 inhibitors: molecular docking, molecular dynamics and binding energy computations.

18. New quinoline and isatin derivatives as apoptotic VEGFR-2 inhibitors: design, synthesis, anti-proliferative activity, docking, ADMET, toxicity, and MD simulation studies.

19. Computational discovery of sulfonamide derivatives as potential inhibitors of the cruzain enzyme from T. cruzi by molecular docking, molecular dynamics and MM/GBSA approaches.

20. Brefeldin A variant via combinatorial screening acts as an effective antagonist inducing structural modification in EPAC2.

21. Molecular modelling of antiproliferative inhibitors based on SMILES descriptors using Monte-Carlo method, docking, MD simulations and ADME/Tox studies.

22. On the theoretical and molecular dynamic methods for natural frequencies of multilayer graphene nanosheets incorporating nonlocality and interlayer shear effects.

23. Molecular insights into the adsorption mechanism of E21R and T7E21R human defensin 5 on a bacterial membrane.

24. Adsorption of Phenothiazine Derivatives on Graphene – DFT, Docking and MD Simulation.

25. Antihypertensive activity of phytocompounds from selected medicinal plants via inhibition of angiotensin-converting enzyme (ACE) protein: an in-silico approach.

26. The first synthesis of podocarflavone A and its analogs and evaluation of their antimycobacterial potential against Mycobacterium tuberculosis with the support of virtual screening.

27. Comparison of irreversible inhibition targeting HSP72 protein: the resurgence of covalent drug developments.

28. Molecular modelling on SARS-CoV-2 papain-like protease: an integrated study with homology modelling, molecular docking, and molecular dynamics simulations.

29. MD, DFT Investigations and Inhibition of the Novel SARS- CoV-2 Mainprotease in Three Cocrystals of Hydrochloro- thiazide.

30. Investigating the binding affinities of fructose and galactose to human serum albumin: simulation studies.

31. Synthesis and corrosion inhibition evaluation of a new schiff base hydrazone for mild steel corrosion in HCl medium: electrochemical, DFT, and molecular dynamics simulations studies.

32. Inhibition of acetylcholinesterase and butyrylcholinesterase with uracil derivatives: kinetic and computational studies.

33. Extension of the effective solid-fluid Steele potential for Mie force fields.

34. In silico study directed towards identification of the key structural features of GyrB inhibitors targeting MTB DNA gyrase: HQSAR, CoMSIA and molecular dynamics simulations.

35. Mechanical properties of thermoelectric Mg2Si using molecular dynamics simulations.

36. A hydrogen-sensitive analysis of the structure of deuterated liquid formamide.

37. Guest–host systems containing anthraquinone dyes with multiple visible transitions giving positive and negative dichroic order parameters: an assessment of principal molecular axes and computational methods.

38. How one-dimensional diffusion of transcription factors are affected by obstacles: coarse-grained molecular dynamics study.

39. Inhibitor design against JNK1 through e-pharmacophore modeling docking and molecular dynamics simulations.

40. E-pharmacophore-based virtual screening to identify GSK-3β inhibitors.

41. In silico investigation of PARP-1 catalytic domains in holo and apo states for the design of high-affinity PARP-1 inhibitors.

42. Structural and energetic insight into the isoform-selective inhibitors of tumour marker Hsp90 against Grp94.

43. A comparative study of integrase-binding domain of homologous HRP2 and LEDGF/p75 protein: from sequence to structural characterisation.

44. Rational design of InhA inhibitors in the class of diphenyl ether derivatives as potential anti-tubercular agents using molecular dynamics simulations.

45. Distinct transport properties of O 2 and CH 4 across a carbon nanotube.

46. The mechanical response of core-shell structures for nanoporous metallic materials.

47. Dynamic behaviour of ubiquitin receptor S5a in free and complex with K48-linked diubiquitin.

48. ReaxFF Molecular Dynamics Study of Initial Mechanism of JP-10 Combustion.

49. Computation of the hindrance factor for the diffusion for nanoconfined ions: molecular dynamics simulations versus continuum-based models.

50. Molecular dynamics simulation of Axillaridine–A: A potent natural cholinesterase inhibitor.

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