Structure/function correlations of proteins using MM, QM/MM, and related approaches: methods, concepts, pitfalls, and current progress

Microscopic simulation of quantum dynamics and nuclear tunneling in bacterial reaction centers.

Photosynthesis research·2014

On catalytic preorganization in oxyanion holes: highlighting the problems with the gas-phase modeling of oxyanion holes and illustrating the need for complete enzyme models.

The Journal of organic chemistry·2010

Examining the case for the effect of barrier compression on tunneling, vibrationally enhanced catalysis, catalytic entropy and related issues.

FEBS letters·2010

A computational study of the hydrolysis of dGTP analogues with halomethylene-modified leaving groups in solution: implications for the mechanism of DNA polymerases.

Biochemistry·2009

Simulations of ion current in realistic models of ion channels: the KcsA potassium channel.

Proteins·2002

How much do enzymes really gain by restraining their reacting fragments?

Journal of the American Chemical Society·2002

Regulation of Rho guanine nucleotide exchange factors by G proteins.

Advances in protein chemistry·2007

Kinetic analysis of G protein-coupled receptor signaling using fluorescence resonance energy transfer in living cells.

Advances in protein chemistry·2007

Activation of G protein-coupled receptors.

Advances in protein chemistry·2007

Some mechanistic insights into GPCR activation from detergent-solubilized ternary complexes on beads.

Advances in protein chemistry·2007

How do receptors activate G proteins?

Advances in protein chemistry·2007

Structural basis of effector regulation and signal termination in heterotrimeric Galpha proteins.

Advances in protein chemistry·2007

Quantitative assessment of pancreas R2* in cirrhosis with systemic iron overload: relationship with serum iron parameters and metabolic complications.

Quantitative imaging in medicine and surgery·2026

Association of tumor locations, clinical manifestations, and histopathological grade in meningioma: a 10-year single-center study.

Frontiers in oncology·2026

Life following metabolic and bariatric surgery: up to 19 years follow-up, results from a tertiary centre.

Surgical endoscopy·2026

Determination of pentosidine in fingernails by liquid chromatography with fluorescence detection (LC-FL) - Methodology and association with glycated hemoglobin (HbA1c), skin autofluorescence (SAF) and other ungual glycation biomarkers among people with diabetes.

Clinica chimica acta; international journal of clinical chemistry·2026

Body region and clinical indication-based diagnostic reference levels for pediatric CT: Multicenter study from the MENA region.

Journal of medical imaging and radiation sciences·2026

Physical, mental and biochemical effects of probiotics in multiple sclerosis: A systematic review and meta-analysis.

Clinical nutrition (Edinburgh, Scotland)·2026

Related Experiment Videos

Structure/function correlations of proteins using MM, QM/MM, and related approaches: methods, concepts, pitfalls, and

Related Concept Videos

Microscopic simulation of quantum dynamics and nuclear tunneling in bacterial reaction centers.

On catalytic preorganization in oxyanion holes: highlighting the problems with the gas-phase modeling of oxyanion holes and illustrating the need for complete enzyme models.

Examining the case for the effect of barrier compression on tunneling, vibrationally enhanced catalysis, catalytic entropy and related issues.

A computational study of the hydrolysis of dGTP analogues with halomethylene-modified leaving groups in solution: implications for the mechanism of DNA polymerases.

Simulations of ion current in realistic models of ion channels: the KcsA potassium channel.

How much do enzymes really gain by restraining their reacting fragments?

Regulation of Rho guanine nucleotide exchange factors by G proteins.

Kinetic analysis of G protein-coupled receptor signaling using fluorescence resonance energy transfer in living cells.

Activation of G protein-coupled receptors.

Some mechanistic insights into GPCR activation from detergent-solubilized ternary complexes on beads.

How do receptors activate G proteins?

Structural basis of effector regulation and signal termination in heterotrimeric Galpha proteins.

Quantitative assessment of pancreas R2* in cirrhosis with systemic iron overload: relationship with serum iron parameters and metabolic complications.

Association of tumor locations, clinical manifestations, and histopathological grade in meningioma: a 10-year single-center study.

Life following metabolic and bariatric surgery: up to 19 years follow-up, results from a tertiary centre.

Determination of pentosidine in fingernails by liquid chromatography with fluorescence detection (LC-FL) - Methodology and association with glycated hemoglobin (HbA1c), skin autofluorescence (SAF) and other ungual glycation biomarkers among people with diabetes.

Body region and clinical indication-based diagnostic reference levels for pediatric CT: Multicenter study from the MENA region.

Physical, mental and biochemical effects of probiotics in multiple sclerosis: A systematic review and meta-analysis.

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