Keyword Connections

molecular dynamics simulation

Journals

18

1 Bioorganic chemistry

2 PloS one

3 International journal of biological macromolecules

4 Medicine

5 Chemphyschem : a European journal of chemical physics and physical chemistry

6 Proceedings of the National Academy of Sciences of the United States of America

7 micromachines

8 journal of molecular modeling

9 journal of physics condensed matter : an institute of physics journal

10 journal of molecular graphics & modelling

11 colloids and surfaces b, biointerfaces

12 Cancers

13 iranian journal of parasitology

14 Journal of biomolecular structure & dynamics

15 the annals of thoracic surgery

16 FEBS Letters

17 clinical and experimental pediatrics

18 drugs - real world outcomes

Research Groups

0

No Research Group Connected

Bibliographies

71

1 Novel Carbazole-Piperazine Hybrid Small Molecule Induces Apoptosis by Targeting BCL-2 and Inhibits Tumor Progression in Lung Adenocarcinoma in Vitro and Xenograft Mice Model.

2 Ligand-dependent intra- and inter-domain motions in the PDZ12 tandem regulate binding interfaces in postsynaptic density protein-95.

3 Alignment independent 3D-QSAR studies and molecular dynamics simulations for the identification of potent and selective S1P receptor agonists.

4 Molecular Characterization of Aquaglyceroporine: A Novel Mutation in from (MRHO/IR/75/ER).

5 A minimal Tersoff potential for diamond silicon with improved descriptions of elastic and phonon transport properties.

6 Probing the interaction of Rivastigmine Tartrate, an important Alzheimer's drug, with serum albumin: Attempting treatment of Alzheimer's disease.

7 Cardiopulmonary Bypass: How I Teach It.

8 Characterisation of a catalytic triad and reaction selectivity in the dual mechanism of the catalyse hydride transfer in xylitol phosphate dehydrogenase.

9 Effectiveness of comprehensive hand hygiene module on pre-school childrens' practices after intervention in Klang Valley, Malaysia.

10 A hybrid approach using entropy and TOPSIS to select key drivers for a successful and sustainable lean construction implementation.

11 A low power and low ripple CMOS high voltage generator for RFID transponder EEPROM.

12 Machinability and Surface Generation of PdNiCuP Bulk Metallic Glass in Single-Point Diamond Turning.

13 Potential tripeptides against the tyrosine kinase domain of human epidermal growth factor receptor (HER) 2 through computational and kinase assay approaches.

14 Understanding the anticorrosive mechanism of a cross-linked supramolecular polymer for mild steel in the condensate water: comprehensive experimental, molecular docking, and molecular dynamics investigations.

15 The Healthcare Professionals' Perspective on Impact and Actions Taken Following Severe Infusion Reaction Events in Oncology Centers in Europe.

16 chemoinformatics in the new era: from molecular dynamics to systems dynamics

17 solubilization behavior of polyene antibiotics in nanomicellar system: insights from molecular dynamics simulation of the amphotericin b and nystatin interactions with polysorbate 80

18 Functional plasticity and evolutionary adaptation of allosteric regulation.

19 molecular dynamics simulations to investigate the binding mode of the natural product liphagal with phosphoinositide 3-kinase α

20 computational insight into the structural organization of full-length toll-like receptor 4 dimer in a model phospholipid bilayer

21 the mutational landscape of the oncogenic mzf1 scan domain in cancer

22 penetration of hiv-1 tat47–57 into pc/pe bilayers assessed by md simulation and x-ray scattering

23 refining amino acid hydrophobicity for dynamics simulation of membrane proteins

24 In silico evaluation of novel metabolites from : Insights into drug-likeness, toxicity and target interactions via molecular docking and dynamics.

25 Coumarin derivatives as acetyl- and butyrylcholinestrase inhibitors: An in vitro, molecular docking, and molecular dynamics simulations study.

26 Steered molecular dynamics simulations of a type IV pilus probe initial stages of a force-induced conformational transition.

27 Exploring the different environments effect of piperine via combined crystallographic, QM/MM and molecular dynamics simulation study.

28 Binding recognition of substrates in NS2B/NS3 serine protease of Zika virus revealed by molecular dynamics simulations.

29 Structural and binding insights into HIV-1 protease and P2-ligand interactions through molecular dynamics simulations, binding free energy and principal component analysis.

30 Molecular Dynamics Simulation of Methane Hydrate Decomposition in the Presence of Alcohol Additives.

31 Design, synthesis, biological evaluation and molecular dynamics simulation studies of (R)-5-methylthiazolidin-4-One derivatives as megakaryocyte protein tyrosine phosphatase 2 (PTP-MEG2) inhibitors for the treatment of type 2 diabetes.

32 A new correlation for viscosity of model water-carbon nanotube nanofluids: Molecular dynamics simulation

33 Rotation and migration of nanoparticles for heat transfer augmentation in nanofluids by molecular dynamics simulation

34 Coarse-grained molecular dynamics simulations of the effect of edge activators on the skin permeation behavior of transfersomes.

35 All-Atom Molecular Dynamics Simulations of Dimeric Lung Surfactant Protein B in Lipid Multilayers

36 Spontaneous Crystallization of a Supercooled Lennard-Jones Liquid: Molecular Dynamics Simulation.

37 Virtual screening of eighteen million compounds against dengue virus: Combined molecular docking and molecular dynamics simulations study.

38 Structural characterization of EGFR exon 19 deletion mutation using molecular dynamics simulation.

39 Molecular dynamics simulations of the binging affinity of 1-hydroxyethane-1, 1-diphosphonic acid (HEDP) with nano-hydroxyapatite and the uptake of Cu2+ by HEDP-HAP hybrid systems

40 Molecular dynamics simulation of thermo-mechanical behaviour of elastomer cross-linked via multifunctional zwitterions.

41 Foldamer Architectures of Triazine-Based Sequence-Defined Polymers Investigated with Molecular Dynamics Simulations and Enhanced Sampling Methods.

42 Potential inhibitors of the enzyme acetylcholinesterase and juvenile hormone with insecticidal activity: study of the binding mode via docking and molecular dynamics simulations.

43 Understanding adsorption behavior of α-chymotrypsin onto cation exchanger using all-atom molecular dynamics simulations.

44 Investigation of the bulk modulus of silica aerogel using molecular dynamics simulations of a coarse-grained model.

45 Computational investigations and molecular dynamics simulations envisioned for potent antioxidant and anticancer drugs using indole-chalcone-triazole hybrids

46 Migration of oil/methane mixture in shale inorganic nano-pore throat: A molecular dynamics simulation study

47 Foldamer Architectures of Triazine-Based Sequence-Defined Polymers Investigated with Molecular Dynamics Simulations and Enhanced Sampling Methods

48 Aromatic Polyamide Reverse-Osmosis Membrane: An Atomistic Molecular Dynamics Simulation.

49 The effect of chemical functional groups and salt concentration on performance of single-layer graphene membrane in water desalination process: A molecular dynamics simulation study

50 In Silico Designing of an Industrially Sustainable Carbonic Anhydrase Using Molecular Dynamics Simulation

51 Towards understanding the interaction of β-lactoglobulin with capsaicin: Multi-spectroscopic, thermodynamic, molecular docking and molecular dynamics simulation approaches

52 Effects of unsaturated fatty acids (Arachidonic/Oleic Acids) on stability and structural properties of Calprotectin using molecular docking and molecular dynamics simulation approach.

53 Molecular dynamics simulations of interactions of organic molecules found in oil with smectite: Influence of brine chemistry on oil recovery

54 The role of the dipole moment orientations in the crystallization tendency of the van der Waals liquids – molecular dynamics simulations

55 Insight into the mechanism of low friction and wear during the chemical mechanical polishing process of diamond: A reactive molecular dynamics simulation

56 The Human TSHβ Subunit Proteins and Their Binding Sites on the TSH Receptor Using Molecular Dynamics Simulation

57 Phase Transition of Single-Layer Molybdenum Disulfide Nanosheets under Mechanical Loading Based on Molecular Dynamics Simulations

58 can molecular dynamics simulations help in discriminating correct from erroneous protein 3d models?

59 molecular dynamics simulation of continuous nanoflow transport through the uneven wettability channel

60 in silico assessment of human calprotectin subunits (s100a8/a9) in presence of sodium and calcium ions using molecular dynamics simulation approach.

61 car-parrinello molecular dynamics simulations of na+-cl- ion pair in liquid water

62 experimental, monte carlo and molecular dynamics simulations to investigate corrosion inhibition of mild steel in hydrochloric acid solutions

63 study of the thermal decomposition of pfpes lubricants on a thin dlc film using finitely extensible nonlinear elastic potential based molecular dynamics simulation

64 identification of potential herbal inhibitor of acetylcholinesterase associated alzheimer’s disorders using molecular docking and molecular dynamics simulation

65 evaluation of mechanical properties of Σ5(210)/[001] tilt grain boundary with self-interstitial atoms by molecular dynamics simulation

66 molecular dynamics simulation of aggregates in the dodecane/span80 system and their behaviour in an electric field

67 molecular dynamics simulation in virus research

68 molecular dynamics simulation to investigate the interaction of asphaltene and oxide in aggregate

69 the influence of crosslink density on the failure behavior in amorphous polymers by molecular dynamics simulations

70 molecular dynamics simulations capture the misfolding of the bovine prion protein at acidic ph

71 PD-L1 Nanobody Competitively Inhibits the Formation of the PD-1/PD-L1 Complex: Comparative Molecular Dynamics Simulations