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Binding Mechanism between Platelet Glycoprotein and Cyclic Peptide Elucidated by McMD-Based Dynamic Docking
Binding Mechanism between Platelet Glycoprotein and Cyclic Peptide Elucidated by McMD-Based Dynamic Docking
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Binding Mechanism between Platelet Glycoprotein and Cyclic Peptide Elucidated by McMD-Based Dynamic Docking

Bekker, Gert-Jan ; Oshima, Kanji ; Araki, Mitsugu ; Okuno, Yasushi ; Kamiya, Narutoshi

Journal of chemical information and modeling, 2024-05, Vol.64 (10), p.4158-4167 [Periódico revisado por pares]

United States: American Chemical Society

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2
Conformational changes in 2-trans-enoyl-ACP (CoA) reductase (InhA) from M. tuberculosis induced by an inorganic complex: a molecular dynamics simulation study
Conformational changes in 2-trans-enoyl-ACP (CoA) reductase (InhA) from M. tuberculosis induced by an inorganic complex: a molecular dynamics simulation study
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Conformational changes in 2-trans-enoyl-ACP (CoA) reductase (InhA) from M. tuberculosis induced by an inorganic complex: a molecular dynamics simulation study

da Costa, André L. P. ; Pauli, Ivani ; Dorn, Márcio ; Schroeder, Evelyn K. ; Zhan, Chang-Guo ; Norberto de Souza, Osmar

Journal of molecular modeling, 2012-05, Vol.18 (5), p.1779-1790 [Periódico revisado por pares]

Berlin/Heidelberg: Springer-Verlag

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3
Using Open Data to Rapidly Benchmark Biomolecular Simulations: Phospholipid Conformational Dynamics
Using Open Data to Rapidly Benchmark Biomolecular Simulations: Phospholipid Conformational Dynamics
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Using Open Data to Rapidly Benchmark Biomolecular Simulations: Phospholipid Conformational Dynamics

Antila, Hanne S ; M. Ferreira, Tiago ; Ollila, O. H. Samuli ; Miettinen, Markus S

Journal of chemical information and modeling, 2021-02, Vol.61 (2), p.938-949 [Periódico revisado por pares]

United States: American Chemical Society

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4
Comprehensive and Automated Linear Interaction Energy Based Binding-Affinity Prediction for Multifarious Cytochrome P450 Aromatase Inhibitors
Comprehensive and Automated Linear Interaction Energy Based Binding-Affinity Prediction for Multifarious Cytochrome P450 Aromatase Inhibitors
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Comprehensive and Automated Linear Interaction Energy Based Binding-Affinity Prediction for Multifarious Cytochrome P450 Aromatase Inhibitors

van Dijk, Marc ; ter Laak, Antonius M ; Wichard, Jörg D ; Capoferri, Luigi ; Vermeulen, Nico P. E ; Geerke, Daan P

Journal of chemical information and modeling, 2017-09, Vol.57 (9), p.2294-2308 [Periódico revisado por pares]

United States: American Chemical Society

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5
Computation of drug solvation free energy in supercritical CO2: Alternatives to all-atom computer simulations
Computation of drug solvation free energy in supercritical CO2: Alternatives to all-atom computer simulations
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Computation of drug solvation free energy in supercritical CO2: Alternatives to all-atom computer simulations

Kalikin, N.N. ; Budkov, Y.A. ; Kolesnikov, A.L. ; Ivlev, D.V. ; Krestyaninov, M.A. ; Kiselev, M.G.

Fluid phase equilibria, 2021-09, Vol.544-545, Article 113096 [Periódico revisado por pares]

Elsevier B.V

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6
Flip-flop asymmetry of cholesterol in model membranes induced by thermal gradients
Flip-flop asymmetry of cholesterol in model membranes induced by thermal gradients
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Flip-flop asymmetry of cholesterol in model membranes induced by thermal gradients

Carter, James W ; Gonzalez, Miguel A ; Brooks, Nicholas J ; Seddon, John M ; Bresme, Fernando

Soft matter, 2020-07, Vol.16 (25), p.5925-5932 [Periódico revisado por pares]

England: Royal Society of Chemistry

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7
Dynamics of TUBB protein with five majorly occurring natural variants: a risk of cortical dysplasia
Dynamics of TUBB protein with five majorly occurring natural variants: a risk of cortical dysplasia
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Dynamics of TUBB protein with five majorly occurring natural variants: a risk of cortical dysplasia

Janakiraman, V. ; Sudhan, M. ; Alzahrani, Khalid J. ; Alshammeri, Saleh ; Ahmed, Shiek S. S. J. ; Patil, Shankargouda

Journal of molecular modeling, 2023-04, Vol.29 (4), p.100-100, Article 100 [Periódico revisado por pares]

Berlin/Heidelberg: Springer Berlin Heidelberg

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8
Enhancement of the predictive power of molecular dynamics simulations for the determination of self-diffusion coefficient and viscosity demonstrated for propane
Enhancement of the predictive power of molecular dynamics simulations for the determination of self-diffusion coefficient and viscosity demonstrated for propane
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Enhancement of the predictive power of molecular dynamics simulations for the determination of self-diffusion coefficient and viscosity demonstrated for propane

Higgoda, Ubaya A. ; Hellmann, Robert ; Koller, Thomas M. ; Fröba, Andreas P.

Fluid phase equilibria, 2019-09, Vol.496, p.69-79 [Periódico revisado por pares]

Elsevier B.V

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9
Identification of lead BAY60-7550 analogues as potential inhibitors that utilize the hydrophobic groove in PDE2A: a molecular dynamics simulation study
Identification of lead BAY60-7550 analogues as potential inhibitors that utilize the hydrophobic groove in PDE2A: a molecular dynamics simulation study
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Identification of lead BAY60-7550 analogues as potential inhibitors that utilize the hydrophobic groove in PDE2A: a molecular dynamics simulation study

Kumar, Jitendra ; Umar, Tarana ; Kausar, Tasneem ; Mobashir, Mohammad ; Nayeem, Shahid M. ; Hoda, Nasimul

Journal of molecular modeling, 2017, Vol.23 (1), p.7-19, Article 7 [Periódico revisado por pares]

Berlin/Heidelberg: Springer Berlin Heidelberg

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10
Computational study of EGFR inhibition: molecular dynamics studies on the active and inactive protein conformations
Computational study of EGFR inhibition: molecular dynamics studies on the active and inactive protein conformations
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Computational study of EGFR inhibition: molecular dynamics studies on the active and inactive protein conformations

Songtawee, Napat ; Gleeson, M. Paul ; Choowongkomon, Kiattawee

Journal of molecular modeling, 2013-02, Vol.19 (2), p.497-509 [Periódico revisado por pares]

Berlin/Heidelberg: Springer-Verlag

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