scholarly article | Q13442814 |
P50 | author | Damien Farrell | Q57419750 |
Jens Erik Nielsen | Q73003447 | ||
Nathan Baker | Q28318462 | ||
P2093 | author name string | Yong Huang | |
Tommy Carstensen | |||
P2860 | cites work | Calculated protein and proton motions coupled to electron transfer: electron transfer from QA- to QB in bacterial photosynthetic reaction centers | Q52210542 |
Improving the accuracy of protein pKa calculations: conformational averaging versus the average structure | Q52234205 | ||
Determination of electrostatic interaction energies and protonation state populations in enzyme active sites. | Q54428935 | ||
Titration_DB: Storage and analysis of NMR-monitored protein pH titration curves | Q57975710 | ||
Rational modification of enzyme catalysis by engineering surface charge | Q58975571 | ||
On the calculation of pKas in proteins | Q72074160 | ||
Simulation of protein conformational freedom as a function of pH: constant-pH molecular dynamics using implicit titration | Q73319277 | ||
Electrostatics of nanosystems: application to microtubules and the ribosome | Q24555224 | ||
H++: a server for estimating pKas and adding missing hydrogens to macromolecules | Q24813167 | ||
PPD v1.0--an integrated, web-accessible database of experimentally determined protein pKa values | Q25257782 | ||
Very fast prediction and rationalization of pKa values for protein-ligand complexes | Q27144110 | ||
The Effect of Structure upon the Reactions of Organic Compounds. Benzene Derivatives | Q29013760 | ||
PDB2PQR: expanding and upgrading automated preparation of biomolecular structures for molecular simulations | Q29617524 | ||
Rapid grid-based construction of the molecular surface and the use of induced surface charge to calculate reaction field energies: applications to the molecular systems and geometric objects | Q29618574 | ||
Toward the accurate first-principles prediction of ionization equilibria in proteins. | Q30355994 | ||
Remeasuring HEWL pK(a) values by NMR spectroscopy: methods, analysis, accuracy, and implications for theoretical pK(a) calculations | Q30399241 | ||
Positioning hydrogen atoms by optimizing hydrogen-bond networks in protein structures | Q30426168 | ||
Incorporating protein conformational flexibility into the calculation of pH-dependent protein properties | Q30427121 | ||
Benchmarking pK(a) prediction. | Q30817050 | ||
Capturing, sharing and analysing biophysical data from protein engineering and protein characterization studies | Q33665947 | ||
Charges in the hydrophobic interior of proteins | Q34136707 | ||
Constant pH molecular dynamics with proton tautomerism | Q34350350 | ||
On the evaluation and optimization of protein X-ray structures for pKa calculations | Q36559778 | ||
Electric fields at the active site of an enzyme: direct comparison of experiment with theory. | Q39134241 | ||
Redesigning protein pKa values. | Q42014561 | ||
A summary of the measured pK values of the ionizable groups in folded proteins | Q42097166 | ||
MCCE2: improving protein pKa calculations with extensive side chain rotamer sampling | Q42541149 | ||
Constant pH molecular dynamics in generalized Born implicit solvent | Q43734394 | ||
The determinants of pKas in proteins | Q43795561 | ||
Benchmarking pKa Prediction Methods for Residues in Proteins. | Q45935847 | ||
Titration_DB: storage and analysis of NMR-monitored protein pH titration curves | Q46525599 | ||
Predicting the acid/base behavior of proteins: a constant-pH Monte Carlo approach with generalized born solvent | Q51672152 | ||
Acidic range titration of HEWL using a constant-pH molecular dynamics method | Q51896285 | ||
The determinants of alpha-amylase pH-activity profiles | Q52056321 | ||
Optimizing the hydrogen-bond network in Poisson-Boltzmann equation-based pK(a) calculations. | Q52064388 | ||
P433 | issue | 12 | |
P407 | language of work or name | English | Q1860 |
P921 | main subject | algorithm | Q8366 |
P304 | page(s) | 3287-3298 | |
P577 | publication date | 2011-07-08 | |
P1433 | published in | Proteins | Q7251514 |
P1476 | title | On the development of protein pKa calculation algorithms | |
P478 | volume | 79 |
Q34220542 | A collaborative environment for developing and validating predictive tools for protein biophysical characteristics |
Q59042601 | Advances in Human Biology: Combining Genetics and Molecular Biophysics to Pave the Way for Personalized Diagnostics and Medicine |
Q30352859 | Bayesian model aggregation for ensemble-based estimates of protein pKa values. |
Q26853115 | Biomolecular electrostatics and solvation: a computational perspective |
Q47993096 | DelPhiForce, a tool for electrostatic force calculations: Applications to macromolecular binding |
Q44875489 | Development of constant-pH simulation methods in implicit solvent and applications in biomolecular systems. |
Q48327241 | Fast coarse-grained model for RNA titration |
Q51433975 | Origin of pKa Shifts of Internal Lysine Residues in SNase Studied Via Equal-Molar VMMS Simulations in Explicit Water. |
Q30354510 | Protein dielectric constants determined from NMR chemical shift perturbations |
Q36150734 | Rapid calculation of protein pKa values using Rosetta |
Q37946320 | The pKa Cooperative: A collaborative effort to advance structure‐based calculations of pKa values and electrostatic effects in proteins |
Search more.