Background: The Tumor necrosis factor (TNF) is an established therapeutic target for rheumatoid arthritis and other autoimmune *** 5 TNF antagonists available on market now are all protein therapeutics.A major problem...
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Background: The Tumor necrosis factor (TNF) is an established therapeutic target for rheumatoid arthritis and other autoimmune *** 5 TNF antagonists available on market now are all protein therapeutics.A major problem limiting development of protein therapeutics is their sensitivity to proteases and delivery challenges.D-Peptides are highly resistant to natural proteases because of the stereospecificity.
Background: Allosteric drugs, taking an action-at-a-distance mechanism to achieve regulations on the protein functions, have several advantages over conventional orthosteric drugs, including diverse regulation types a...
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Background: Allosteric drugs, taking an action-at-a-distance mechanism to achieve regulations on the protein functions, have several advantages over conventional orthosteric drugs, including diverse regulation types and fewer side *** rational design of allosteric ligands, however, remains challenging, especially for the step of allosteric site *** allosteric ligand binding may work by inducing changes in the pattern of residue-residue interactions, we calculated the residue-residue interaction energies within the allosteric site based on the molecular mechanics generalized Born surface area (MM/GBSA) energy decomposition scheme.
The recently developed hierarchical equations of motion(HEOM)method is employed to study the dynamics,as well as linear and nonlinear spectra of molecular aggregates in photosynthetic systems.A brief introduction of t...
The recently developed hierarchical equations of motion(HEOM)method is employed to study the dynamics,as well as linear and nonlinear spectra of molecular aggregates in photosynthetic systems.A brief introduction of the theoretical method and its application is first presented to show that,it is important to go beyond the commonly used second order perturbation approximation in the so called intermediate coupling *** will then focus on the recent developments in calculating the emission and pump-probe spectra,where arriving at the correct excited state equilibrium structure,and capturing the correct dynamics are both *** will also present recent works on applying the HEOM method effectively to general form of spectral densities,which opens the way to simulate a broad range of problems in condensed phase dynamics and spectroscopy.
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